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A unified structure model for the homologous compounds Ga2O3(ZnO)m in (3 + 1)-dimensional superspace was modified by refinements for samples of Ga2O3:ZnO = 1:n (n = 15, 23, 28, 33, 38). The first-order sine terms in the modulation functions decreased with increasing phase index m. The diffraction intensities of the thermoelectric material Ga2O3:ZnO = 1:98 were best fitted by a two-phase model containing the wurtzite structure (Ga-doped ZnO) and the homologous compound Ga2O3(ZnO)s, where s = 38.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576718004119/pd5103sup1.cif
Contains datablocks global, m15, m23, m28, m33, m38

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600576718004119/pd5103sup2.cif
Contains datablocks global, m15superspace, m23superspace, m28superspace, m33superspace, m38superspace

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S1600576718004119/pd5103sup3.pdf
Supporting figures

CCDC references: 1828858; 1828859; 1828860; 1828861; 1828862

Computing details top

(m15) top
Crystal data top
O18Zn17V = 3285.4 (12) Å3
Mr = 1399.4Z = 8
Orthorhombic, CmcmF(000) = 5232
Hall symbol: -C -2x;-2yc;-2zcDx = 5.659 Mg m3
a = 3.2505 (3) ÅCu Kα radiation
b = 19.725 (5) ÅT = 293 K
c = 51.242 (12) Åcolourless
Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.12821 parameters
Rwp = 0.1760 restraints
Rexp = 0.0430 constraints
R(F) = 0.066Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.027
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn100.1922320.0167660.01*
Zn200.8178310.0452880.01*
Zn300.4415170.0750390.01*
Zn400.0628760.1055070.01*
Zn500.6844890.1346890.01*
Zn600.3071930.1623940.01*
Zn700.9289350.1903630.01*
Zn800.5494290.2197010.01*
Zn900.5677710.5121170.01*
Zn1000.9451940.5417660.01*
Zn1100.3221920.5706960.01*
Zn1200.6979650.5987380.01*
Zn1300.074730.6275460.01*
Zn1400.4535040.657570.01*
Zn1500.8319180.6878570.01*
Zn1600.2079890.7184880.01*
Zn1700.5895280.750.01*0.5
Zn180.50.5289320.750.01*0.5
Zn1900.1617510.250.01*
O100.4897880.0282870.02*
O200.1157360.0538880.02*
O300.7401550.0813650.02*
O400.3650730.1095680.02*
O500.9860180.1388690.02*
O600.6073370.1684130.02*
O700.2311360.195440.02*
O800.8494730.2215440.02*
O900.4687930.250.02*
O1000.8598210.4965520.02*
O1100.2321460.5232390.02*
O1200.6071630.551050.02*
O1300.981410.5784820.02*
O1400.3578640.6060740.02*
O1500.7364640.6336060.02*
O1600.1138620.6609230.02*
O1700.4921230.6897730.02*
O1800.8723060.7200920.02*
O1900.2499930.750.02*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Zn1—O22.4280 (8)Zn10—O1xii2.1825 (5)
Zn1—O10i1.4584 (5)Zn10—O2viii1.3529 (6)
Zn1—O11ii2.2308 (6)Zn10—O132.0124 (8)
Zn1—O11iii2.2308 (6)Zn11—O2xiii2.2096 (5)
Zn1—O11iv2.1959 (9)Zn11—O2xiv2.2096 (5)
Zn2—O32.4010 (8)Zn11—O3viii1.3458 (6)
Zn2—O10iv2.2984 (9)Zn11—O141.9446 (8)
Zn2—O11i1.4994 (5)Zn12—O3xi2.2189 (5)
Zn2—O12v2.2175 (6)Zn12—O3xii2.2189 (5)
Zn2—O12vi2.2175 (6)Zn12—O4viii1.3616 (6)
Zn3—O42.3247 (8)Zn12—O151.9414 (8)
Zn3—O12i1.5598 (5)Zn13—O4xiii2.2136 (4)
Zn3—O13v2.2324 (6)Zn13—O4xiv2.2136 (4)
Zn3—O13vi2.2324 (6)Zn13—O5viii1.3313 (6)
Zn4—O5vii2.2849 (8)Zn13—O161.8764 (7)
Zn4—O13i1.6373 (6)Zn14—O5xi2.2322 (4)
Zn4—O14ii2.2553 (6)Zn14—O5xii2.2322 (4)
Zn4—O14iii2.2553 (6)Zn14—O6viii1.3225 (6)
Zn5—O62.3026 (8)Zn14—O171.8175 (7)
Zn5—O14i1.6876 (6)Zn15—O6xi2.2516 (5)
Zn5—O15v2.2529 (6)Zn15—O6xii2.2516 (5)
Zn5—O15vi2.2529 (6)Zn15—O7viii1.3030 (6)
Zn6—O72.2623 (8)Zn15—O181.8339 (7)
Zn6—O15i1.7081 (6)Zn16—O7xiii2.3405 (5)
Zn6—O16ii2.2521 (6)Zn16—O7xiv2.3405 (5)
Zn6—O16iii2.2521 (6)Zn16—O8viii1.1442 (6)
Zn7—O82.2382 (8)Zn16—O191.8149 (7)
Zn7—O16i1.7287 (6)Zn17—O8xi2.4930 (5)
Zn7—O17v2.2510 (6)Zn17—O8xii2.4930 (5)
Zn7—O17vi2.2510 (6)Zn17—O8ix2.4930 (5)
Zn8—O92.2227 (8)Zn17—O8x2.4930 (5)
Zn8—O17i1.7388 (7)Zn17—O9viii1.1504 (6)
Zn8—O18v2.2417 (6)Zn18—O9viii1.6259 (3)
Zn8—O18vi2.2417 (6)Zn18—O9xv1.6259 (3)
Zn9—O1viii1.4055 (5)Zn19—O18i1.6733 (7)
Zn9—O10ix2.2088 (5)Zn19—O18xvi1.6733 (7)
Zn9—O10x2.2088 (5)Zn19—O19ii2.3816 (7)
Zn9—O122.1410 (9)Zn19—O19iii2.3816 (7)
Zn10—O1xi2.1825 (5)
O2—Zn1—O10i96.83 (2)O10x—Zn9—O1287.291 (9)
O2—Zn1—O11ii107.400 (11)O1xi—Zn10—O1xii96.264 (13)
O2—Zn1—O11iii107.400 (11)O1xi—Zn10—O2viii131.861 (7)
O2—Zn1—O11iv162.588 (3)O1xi—Zn10—O1395.007 (10)
O10i—Zn1—O11ii125.192 (8)O1xii—Zn10—O2viii131.861 (7)
O10i—Zn1—O11iii125.192 (8)O1xii—Zn10—O1395.007 (10)
O10i—Zn1—O11iv65.758 (16)O2viii—Zn10—O1383.460 (15)
O11ii—Zn1—O11iii93.531 (15)O2xiii—Zn11—O2xiv94.707 (12)
O11ii—Zn1—O11iv84.207 (8)O2xiii—Zn11—O3viii131.657 (6)
O11iii—Zn1—O11iv84.207 (8)O2xiii—Zn11—O1499.374 (10)
O3—Zn2—O10iv161.471 (3)O2xiv—Zn11—O3viii131.657 (6)
O3—Zn2—O11i99.244 (19)O2xiv—Zn11—O1499.374 (10)
O3—Zn2—O12v108.858 (11)O3viii—Zn11—O1487.245 (14)
O3—Zn2—O12vi108.858 (11)O3xi—Zn12—O3xii94.183 (12)
O10iv—Zn2—O11i62.227 (16)O3xi—Zn12—O4viii131.745 (6)
O10iv—Zn2—O12v83.326 (8)O3xi—Zn12—O1598.863 (11)
O10iv—Zn2—O12vi83.326 (8)O3xii—Zn12—O4viii131.745 (6)
O11i—Zn2—O12v122.612 (8)O3xii—Zn12—O1598.863 (11)
O11i—Zn2—O12vi122.612 (8)O4viii—Zn12—O1588.975 (14)
O12v—Zn2—O12vi94.262 (15)O4xiii—Zn13—O4xiv94.482 (12)
O4—Zn3—O12i101.568 (19)O4xiii—Zn13—O5viii131.617 (6)
O4—Zn3—O13v112.430 (10)O4xiii—Zn13—O1699.130 (11)
O4—Zn3—O13vi112.430 (10)O4xiv—Zn13—O5viii131.617 (6)
O12i—Zn3—O13v118.782 (8)O4xiv—Zn13—O1699.130 (11)
O12i—Zn3—O13vi118.782 (8)O5viii—Zn13—O1688.453 (15)
O13v—Zn3—O13vi93.442 (16)O5xi—Zn14—O5xii93.453 (12)
O5vii—Zn4—O13i106.190 (19)O5xi—Zn14—O6viii131.707 (6)
O5vii—Zn4—O14ii116.762 (9)O5xi—Zn14—O1799.543 (11)
O5vii—Zn4—O14iii116.762 (9)O5xii—Zn14—O6viii131.707 (6)
O13i—Zn4—O14ii112.379 (8)O5xii—Zn14—O1799.543 (11)
O13i—Zn4—O14iii112.379 (8)O6viii—Zn14—O1789.936 (15)
O14ii—Zn4—O14iii92.213 (16)O6xi—Zn15—O6xii92.409 (12)
O6—Zn5—O14i108.960 (18)O6xi—Zn15—O7viii129.783 (6)
O6—Zn5—O15v118.416 (9)O6xi—Zn15—O1899.637 (12)
O6—Zn5—O15vi118.416 (9)O6xii—Zn15—O7viii129.783 (6)
O14i—Zn5—O15v108.735 (8)O6xii—Zn15—O1899.637 (12)
O14i—Zn5—O15vi108.735 (8)O7viii—Zn15—O1898.398 (13)
O15v—Zn5—O15vi92.341 (16)O7xiii—Zn16—O7xiv87.959 (11)
O7—Zn6—O15i108.186 (18)O7xiii—Zn16—O8viii125.258 (6)
O7—Zn6—O16ii118.918 (9)O7xiii—Zn16—O19102.401 (13)
O7—Zn6—O16iii118.918 (9)O7xiv—Zn16—O8viii125.258 (6)
O15i—Zn6—O16ii108.643 (8)O7xiv—Zn16—O19102.401 (13)
O15i—Zn6—O16iii108.643 (8)O8viii—Zn16—O19109.296 (11)
O16ii—Zn6—O16iii92.384 (16)O8xi—Zn17—O8xii81.372 (11)
O8—Zn7—O16i106.320 (18)O8xi—Zn17—O8ix71.589 (14)
O8—Zn7—O17v119.604 (9)O8xi—Zn17—O8x122.287 (14)
O8—Zn7—O17vi119.604 (9)O8xi—Zn17—O9viii118.857 (7)
O16i—Zn7—O17v109.031 (8)O8xii—Zn17—O8ix122.287 (14)
O16i—Zn7—O17vi109.031 (8)O8xii—Zn17—O8x71.589 (14)
O17v—Zn7—O17vi92.443 (16)O8xii—Zn17—O9viii118.857 (7)
O9—Zn8—O17i106.186 (18)O8ix—Zn17—O8x81.372 (11)
O9—Zn8—O18v119.115 (9)O8ix—Zn17—O9viii118.857 (7)
O9—Zn8—O18vi119.115 (9)O8x—Zn17—O9viii118.857 (7)
O17i—Zn8—O18v109.420 (7)O9viii—Zn18—O9xv176.8369 (9)
O17i—Zn8—O18vi109.420 (7)O18i—Zn19—O18xvi132.661 (15)
O18v—Zn8—O18vi92.942 (16)O18i—Zn19—O19ii107.065 (7)
O1viii—Zn9—O10ix129.857 (7)O18i—Zn19—O19iii107.065 (7)
O1viii—Zn9—O10x129.857 (7)O18xvi—Zn19—O19ii107.065 (7)
O1viii—Zn9—O1275.157 (16)O18xvi—Zn19—O19iii107.065 (7)
O10ix—Zn9—O10x94.754 (15)O19ii—Zn19—O19iii86.067 (16)
O10ix—Zn9—O1287.291 (9)
Symmetry codes: (i) x, y+1, z1/2; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x, y, z+1/2; (v) x1/2, y+3/2, z1/2; (vi) x+1/2, y+3/2, z1/2; (vii) x, y1, z; (viii) x, y+1, z+1/2; (ix) x1/2, y+3/2, z+1; (x) x+1/2, y+3/2, z+1; (xi) x1/2, y+3/2, z+1/2; (xii) x+1/2, y+3/2, z+1/2; (xiii) x1/2, y+1/2, z+1/2; (xiv) x+1/2, y+1/2, z+1/2; (xv) x+1, y+1, z+1/2; (xvi) x, y+1, z+1.
(m23) top
Crystal data top
O26Zn25V = 4827.4 (13) Å3
Mr = 2050.5Z = 8
Orthorhombic, CmcmF(000) = 7664
Hall symbol: -C -2x;-2yc;-2zcDx = 5.643 Mg m3
a = 3.2540 (3) ÅCu Kα radiation
b = 19.786 (4) ÅT = 293 K
c = 74.979 (13) Åcolourless
Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.11521 parameters
Rwp = 0.1520 restraints
Rexp = 0.0420 constraints
R(F) = 0.059Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.049
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn100.1915590.0115040.01*
Zn200.8158010.0310360.01*
Zn300.4398390.0507570.01*
Zn400.0627590.0709480.01*
Zn500.6844970.0914620.01*
Zn600.3058560.1118240.01*
Zn700.9277450.1316480.01*
Zn800.5503660.1509460.01*
Zn900.1731030.1700810.01*
Zn1000.7952280.1894690.01*
Zn1100.416780.2093090.01*
Zn1200.0387890.2295490.01*
Zn1300.5681060.5082460.01*
Zn1400.9456820.5283140.01*
Zn1500.3236320.5484050.01*
Zn1600.7010770.568160.01*
Zn1700.0777560.5875590.01*
Zn1800.4542570.6069570.01*
Zn1900.8314320.6267270.01*
Zn2000.2095460.6469240.01*
Zn2100.5879660.6673150.01*
Zn2200.9656670.6877180.01*
Zn2300.3420640.7082080.01*
Zn2400.7174140.7289720.01*
Zn2500.1153230.750.01*0.5
Zn260.50.0454350.750.01*0.5
Zn2700.6470580.250.01*
O100.4924110.0202560.02*
O200.1189280.0380670.02*
O300.7431290.0564850.02*
O400.3669080.0755420.02*
O500.9914940.0948770.02*
O600.6152760.1144150.02*
O700.2368370.1343820.02*
O800.8580150.1546120.02*
O900.4812480.1743520.02*
O1000.1051790.1930980.02*
O1100.7263620.2113860.02*
O1200.3453040.2302630.02*
O1300.9672110.250.02*
O1400.864510.4976130.02*
O1500.2379140.5161650.02*
O1600.6133220.5353250.02*
O1700.9890420.5545650.02*
O1800.364150.573630.02*
O1900.7398620.5927010.02*
O2000.1172350.6118920.02*
O2100.4953380.631010.02*
O2200.8727410.6499690.02*
O2300.2496410.6691370.02*
O2400.6273270.6889640.02*
O2500.0060860.7093640.02*
O2600.3845510.7298050.02*
O2700.7609580.750.02*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Zn1—O22.4560 (6)Zn14—O1xiii2.1243 (3)
Zn1—O14i1.5217 (4)Zn14—O2ix1.4727 (4)
Zn1—O15ii2.1718 (4)Zn14—O172.1471 (6)
Zn1—O15iii2.1718 (4)Zn15—O2xiv2.1306 (3)
Zn1—O15iv2.2683 (7)Zn15—O2xv2.1306 (3)
Zn2—O32.3892 (6)Zn15—O3ix1.4532 (5)
Zn2—O14iv2.3544 (7)Zn15—O182.0542 (6)
Zn2—O15i1.5404 (4)Zn16—O3xii2.1522 (3)
Zn2—O16v2.1719 (4)Zn16—O3xiii2.1522 (3)
Zn2—O16vi2.1719 (4)Zn16—O4ix1.4546 (5)
Zn3—O42.3528 (6)Zn16—O191.9937 (6)
Zn3—O16i1.5637 (4)Zn17—O4xiv2.1582 (3)
Zn3—O17v2.1700 (4)Zn17—O4xv2.1582 (3)
Zn3—O17vi2.1700 (4)Zn17—O5ix1.4759 (5)
Zn4—O5vii2.2819 (6)Zn17—O201.9846 (6)
Zn4—O17i1.5998 (4)Zn18—O5xii2.1493 (3)
Zn4—O18ii2.1861 (4)Zn18—O5xiii2.1493 (3)
Zn4—O18iii2.1861 (4)Zn18—O6ix1.4851 (5)
Zn5—O62.1995 (6)Zn18—O211.9782 (6)
Zn5—O18i1.6474 (4)Zn19—O6xii2.1474 (3)
Zn5—O19v2.2126 (4)Zn19—O6xiii2.1474 (3)
Zn5—O19vi2.2126 (4)Zn19—O7ix1.4676 (5)
Zn6—O72.1738 (6)Zn19—O221.9248 (6)
Zn6—O19i1.6953 (5)Zn20—O7xiv2.1580 (3)
Zn6—O20ii2.2277 (4)Zn20—O7xv2.1580 (3)
Zn6—O20iii2.2277 (4)Zn20—O8ix1.4557 (5)
Zn7—O82.2064 (6)Zn20—O231.8448 (5)
Zn7—O20i1.7281 (5)Zn21—O8xii2.1672 (3)
Zn7—O21v2.2283 (4)Zn21—O8xiii2.1672 (3)
Zn7—O21vi2.2283 (4)Zn21—O9ix1.4676 (5)
Zn8—O92.2249 (6)Zn21—O241.8004 (5)
Zn8—O21i1.7470 (5)Zn22—O9xii2.1805 (3)
Zn8—O22v2.2287 (4)Zn22—O9xiii2.1805 (3)
Zn8—O22vi2.2287 (4)Zn22—O10ix1.4586 (5)
Zn9—O102.1873 (6)Zn22—O25xvi1.8093 (5)
Zn9—O22i1.7598 (5)Zn23—O10xiv2.2406 (3)
Zn9—O23ii2.2335 (4)Zn23—O10xv2.2406 (3)
Zn9—O23iii2.2335 (4)Zn23—O11ix1.3747 (5)
Zn10—O112.1347 (5)Zn23—O261.8245 (5)
Zn10—O23i1.7641 (5)Zn24—O11xii2.3714 (4)
Zn10—O24v2.2353 (4)Zn24—O11xiii2.3714 (4)
Zn10—O24vi2.2353 (4)Zn24—O12ix1.2447 (5)
Zn11—O122.1138 (5)Zn24—O271.7967 (5)
Zn11—O24i1.7574 (5)Zn25—O12xiv2.3332 (4)
Zn11—O25ii2.2308 (4)Zn25—O12xv2.3332 (4)
Zn11—O25iii2.2308 (4)Zn25—O12xvii2.3332 (4)
Zn12—O13vii2.0873 (5)Zn25—O12xviii2.3332 (4)
Zn12—O25viii1.7547 (5)Zn25—O13ix1.6330 (6)
Zn12—O26ii2.2244 (4)Zn26—O13ix1.6461 (3)
Zn12—O26iii2.2244 (4)Zn26—O13xix1.6461 (3)
Zn13—O1ix1.4982 (4)Zn27—O26i1.6383 (5)
Zn13—O14x2.1489 (4)Zn27—O26xx1.6383 (5)
Zn13—O14xi2.1489 (4)Zn27—O27v2.4412 (5)
Zn13—O162.2187 (7)Zn27—O27vi2.4412 (5)
Zn14—O1xii2.1243 (3)
O2—Zn1—O14i97.382 (14)O14xi—Zn13—O1686.383 (7)
O2—Zn1—O15ii104.209 (8)O1xii—Zn14—O1xiii99.977 (10)
O2—Zn1—O15iii104.209 (8)O1xii—Zn14—O2ix129.921 (5)
O2—Zn1—O15iv168.0382 (15)O1xii—Zn14—O1791.738 (7)
O14i—Zn1—O15ii125.351 (6)O1xiii—Zn14—O2ix129.921 (5)
O14i—Zn1—O15iii125.351 (6)O1xiii—Zn14—O1791.738 (7)
O14i—Zn1—O15iv70.656 (13)O2ix—Zn14—O1783.780 (12)
O15ii—Zn1—O15iii97.037 (11)O2xiv—Zn15—O2xv99.570 (9)
O15ii—Zn1—O15iv83.533 (6)O2xiv—Zn15—O3ix129.532 (4)
O15iii—Zn1—O15iv83.533 (6)O2xiv—Zn15—O1897.284 (8)
O3—Zn2—O14iv167.1639 (16)O2xv—Zn15—O3ix129.532 (4)
O3—Zn2—O15i99.374 (14)O2xv—Zn15—O1897.284 (8)
O3—Zn2—O16v105.683 (8)O3ix—Zn15—O1888.332 (11)
O3—Zn2—O16vi105.683 (8)O3xii—Zn16—O3xiii98.220 (9)
O14iv—Zn2—O15i67.790 (13)O3xii—Zn16—O4ix128.984 (4)
O14iv—Zn2—O16v82.576 (6)O3xii—Zn16—O19100.251 (8)
O14iv—Zn2—O16vi82.576 (6)O3xiii—Zn16—O4ix128.984 (4)
O15i—Zn2—O16v123.550 (5)O3xiii—Zn16—O19100.251 (8)
O15i—Zn2—O16vi123.550 (5)O4ix—Zn16—O1990.272 (10)
O16v—Zn2—O16vi97.028 (11)O4xiv—Zn17—O4xv97.856 (9)
O4—Zn3—O16i99.899 (14)O4xiv—Zn17—O5ix128.767 (4)
O4—Zn3—O17v107.084 (8)O4xiv—Zn17—O20100.610 (8)
O4—Zn3—O17vi107.084 (8)O4xv—Zn17—O5ix128.767 (4)
O16i—Zn3—O17v122.246 (6)O4xv—Zn17—O20100.610 (8)
O16i—Zn3—O17vi122.246 (6)O5ix—Zn17—O2091.353 (10)
O17v—Zn3—O17vi97.144 (11)O5xii—Zn18—O5xiii98.398 (9)
O5vii—Zn4—O17i101.996 (14)O5xii—Zn18—O6ix128.412 (4)
O5vii—Zn4—O18ii109.660 (7)O5xii—Zn18—O21100.311 (8)
O5vii—Zn4—O18iii109.660 (7)O5xiii—Zn18—O6ix128.412 (4)
O17i—Zn4—O18ii119.633 (6)O5xiii—Zn18—O21100.311 (8)
O17i—Zn4—O18iii119.633 (6)O6ix—Zn18—O2192.141 (11)
O18ii—Zn4—O18iii96.191 (11)O6xii—Zn19—O6xiii98.520 (9)
O6—Zn5—O18i105.737 (14)O6xii—Zn19—O7ix128.320 (4)
O6—Zn5—O19v112.851 (7)O6xii—Zn19—O22100.411 (8)
O6—Zn5—O19vi112.851 (7)O6xiii—Zn19—O7ix128.320 (4)
O18i—Zn5—O19v115.420 (6)O6xiii—Zn19—O22100.411 (8)
O18i—Zn5—O19vi115.420 (6)O7ix—Zn19—O2292.105 (11)
O19v—Zn5—O19vi94.671 (12)O7xiv—Zn20—O7xv97.867 (9)
O7—Zn6—O19i108.836 (14)O7xiv—Zn20—O8ix128.606 (4)
O7—Zn6—O20ii115.298 (7)O7xiv—Zn20—O23100.488 (8)
O7—Zn6—O20iii115.298 (7)O7xv—Zn20—O8ix128.606 (4)
O19i—Zn6—O20ii111.494 (6)O7xv—Zn20—O23100.488 (8)
O19i—Zn6—O20iii111.494 (6)O8ix—Zn20—O2392.142 (11)
O20ii—Zn6—O20iii93.831 (12)O8xii—Zn21—O8xiii97.311 (9)
O8—Zn7—O20i110.298 (14)O8xii—Zn21—O9ix128.185 (4)
O8—Zn7—O21v116.347 (6)O8xii—Zn21—O24100.540 (8)
O8—Zn7—O21vi116.347 (6)O8xiii—Zn21—O9ix128.185 (4)
O20i—Zn7—O21v109.471 (6)O8xiii—Zn21—O24100.540 (8)
O20i—Zn7—O21vi109.471 (6)O9ix—Zn21—O2494.560 (11)
O21v—Zn7—O21vi93.797 (12)O9xii—Zn22—O9xiii96.517 (9)
O9—Zn8—O21i110.900 (14)O9xii—Zn22—O10ix126.157 (4)
O9—Zn8—O22v116.456 (6)O9xii—Zn22—O25xvi101.500 (8)
O9—Zn8—O22vi116.456 (6)O9xiii—Zn22—O10ix126.157 (4)
O21i—Zn8—O22v108.979 (6)O9xiii—Zn22—O25xvi101.500 (8)
O21i—Zn8—O22vi108.979 (6)O10ix—Zn22—O25xvi100.177 (10)
O22v—Zn8—O22vi93.777 (12)O10xiv—Zn23—O10xv93.129 (9)
O10—Zn9—O22i111.064 (14)O10xiv—Zn23—O11ix123.125 (4)
O10—Zn9—O23ii116.454 (6)O10xiv—Zn23—O26103.540 (9)
O10—Zn9—O23iii116.454 (6)O10xv—Zn23—O11ix123.125 (4)
O22i—Zn9—O23ii109.002 (6)O10xv—Zn23—O26103.540 (9)
O22i—Zn9—O23iii109.002 (6)O11ix—Zn23—O26107.453 (9)
O23ii—Zn9—O23iii93.513 (12)O11xii—Zn24—O11xiii86.646 (9)
O11—Zn10—O23i110.122 (14)O11xii—Zn24—O12ix120.726 (4)
O11—Zn10—O24v116.781 (6)O11xii—Zn24—O27105.248 (10)
O11—Zn10—O24vi116.781 (6)O11xiii—Zn24—O12ix120.726 (4)
O23i—Zn10—O24v109.289 (6)O11xiii—Zn24—O27105.248 (10)
O23i—Zn10—O24vi109.289 (6)O12ix—Zn24—O27114.194 (7)
O24v—Zn10—O24vi93.417 (12)O12xiv—Zn25—O12xv88.424 (9)
O12—Zn11—O24i108.235 (14)O12xiv—Zn25—O12xvii78.729 (11)
O12—Zn11—O25ii117.150 (7)O12xiv—Zn25—O12xviii140.991 (8)
O12—Zn11—O25iii117.150 (7)O12xiv—Zn25—O13ix109.504 (4)
O24i—Zn11—O25ii109.958 (6)O12xv—Zn25—O12xvii140.991 (8)
O24i—Zn11—O25iii109.958 (6)O12xv—Zn25—O12xviii78.729 (11)
O25ii—Zn11—O25iii93.664 (12)O12xv—Zn25—O13ix109.504 (4)
O13vii—Zn12—O25viii106.877 (14)O12xvii—Zn25—O12xviii88.424 (9)
O13vii—Zn12—O26ii117.148 (7)O12xvii—Zn25—O13ix109.504 (4)
O13vii—Zn12—O26iii117.148 (7)O12xviii—Zn25—O13ix109.504 (4)
O25viii—Zn12—O26ii110.639 (6)O13ix—Zn26—O13xix162.515 (4)
O25viii—Zn12—O26iii110.639 (6)O26i—Zn27—O26xx135.116 (10)
O26ii—Zn12—O26iii94.012 (12)O26i—Zn27—O27v106.535 (5)
O1ix—Zn13—O14x128.224 (5)O26i—Zn27—O27vi106.535 (5)
O1ix—Zn13—O14xi128.224 (5)O26xx—Zn27—O27v106.535 (5)
O1ix—Zn13—O1676.834 (12)O26xx—Zn27—O27vi106.535 (5)
O14x—Zn13—O14xi98.426 (11)O27v—Zn27—O27vi83.592 (12)
O14x—Zn13—O1686.383 (7)
Symmetry codes: (i) x, y+1, z1/2; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x, y, z+1/2; (v) x1/2, y+3/2, z1/2; (vi) x+1/2, y+3/2, z1/2; (vii) x, y1, z; (viii) x, y, z1/2; (ix) x, y+1, z+1/2; (x) x1/2, y+3/2, z+1; (xi) x+1/2, y+3/2, z+1; (xii) x1/2, y+3/2, z+1/2; (xiii) x+1/2, y+3/2, z+1/2; (xiv) x1/2, y+1/2, z+1/2; (xv) x+1/2, y+1/2, z+1/2; (xvi) x, y+1, z; (xvii) x1/2, y+1/2, z+1; (xviii) x+1/2, y+1/2, z+1; (xix) x+1, y+1, z+1/2; (xx) x, y+1, z+1.
(m28) top
Crystal data top
O31Zn30V = 5788.4 (12) Å3
Mr = 2457.4Z = 8
Orthorhombic, CmcmF(000) = 9184
Hall symbol: -C -2x;-2yc;-2zcDx = 5.640 Mg m3
a = 3.2543 (3) ÅCu Kα radiation
b = 19.799 (2) ÅT = 293 K
c = 89.838 (15) Åcolourless
Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.12321 parameters
Rwp = 0.1650 restraints
Rexp = 0.0420 constraints
R(F) = 0.065Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.044
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: LorentzianPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn100.3823530.0013940.01*
Zn200.0055820.0177960.01*
Zn300.6291850.0341370.01*
Zn400.2525320.050630.01*
Zn500.8751120.0674030.01*
Zn600.4968470.0844010.01*
Zn700.1181270.1014110.01*
Zn800.739550.1181950.01*
Zn900.3615350.1346340.01*
Zn1000.984070.1507880.01*
Zn1100.6067580.1668480.01*
Zn1200.2291440.1830220.01*
Zn1300.8510990.1994430.01*
Zn1400.4730150.2161270.01*
Zn1500.0956570.2330120.01*
Zn1600.7598620.5152010.01*
Zn1700.1379920.5319490.01*
Zn1800.5162560.5486710.01*
Zn1900.8941310.5651920.01*
Zn2000.2714070.5814850.01*
Zn2100.6483190.5976920.01*
Zn2200.0253720.6140240.01*
Zn2300.402980.6306120.01*
Zn2400.7811590.6474370.01*
Zn2500.1594870.6643730.01*
Zn2600.5373470.6813190.01*
Zn2700.9142780.6982830.01*
Zn2800.2902280.7153560.01*
Zn2900.6655140.7326080.01*
Zn3000.0677450.750.01*0.5
Zn310.50.9511550.750.01*0.5
Zn3200.6963220.250.01*
O100.6962020.0096370.02*
O200.3231810.0247230.02*
O300.9487530.0398980.02*
O400.5727120.0554640.02*
O500.1962910.0714250.02*
O600.8204980.0875910.02*
O700.4447930.1038520.02*
O800.0678360.1202910.02*
O900.6894090.1370060.02*
O1000.3110170.1538440.02*
O1100.9341550.1704040.02*
O1200.5582960.1863780.02*
O1300.181250.2018840.02*
O1400.8018260.2174310.02*
O1500.4217750.2334760.02*
O1600.0445140.250.02*
O1700.0693930.5057430.02*
O1800.4440380.5215750.02*
O1900.8199070.5376970.02*
O2000.1958370.5538330.02*
O2100.571270.5698580.02*
O2200.9468380.5858530.02*
O2300.3234490.6019210.02*
O2400.7011070.6180260.02*
O2500.0789050.6340490.02*
O2600.4560860.6499810.02*
O2700.8328380.6660250.02*
O2800.2099640.6824310.02*
O2900.5879240.6992480.02*
O3000.966270.7162630.02*
O3100.3439460.7332060.02*
O3200.7199680.750.02*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Zn1—O1i1.8442 (3)Zn16—O192.3447 (6)
Zn1—O22.4011 (6)Zn17—O2xiii1.9131 (2)
Zn1—O17ii1.9269 (2)Zn17—O2xiv1.9131 (2)
Zn1—O17iii1.9269 (2)Zn17—O3xii1.8600 (3)
Zn1—O18iv2.3978 (6)Zn17—O202.2753 (6)
Zn2—O3v2.2822 (6)Zn18—O3x1.9362 (3)
Zn2—O17vi1.8374 (3)Zn18—O3xi1.9362 (3)
Zn2—O17iv2.4634 (6)Zn18—O4xii1.8642 (3)
Zn2—O18ii1.9385 (2)Zn18—O212.1930 (6)
Zn2—O18iii1.9385 (2)Zn19—O4x1.9602 (3)
Zn3—O42.2184 (6)Zn19—O4xi1.9602 (3)
Zn3—O18vii1.8372 (3)Zn19—O5xii1.8758 (3)
Zn3—O19viii1.9406 (3)Zn19—O222.1294 (5)
Zn3—O19ix1.9406 (3)Zn20—O5xiii1.9681 (3)
Zn4—O52.1749 (5)Zn20—O5xiv1.9681 (3)
Zn4—O19vii1.8458 (3)Zn20—O6xii1.9005 (3)
Zn4—O20ii1.9430 (3)Zn20—O232.1053 (5)
Zn4—O20iii1.9430 (3)Zn21—O6x1.9627 (3)
Zn5—O62.1115 (5)Zn21—O6xi1.9627 (3)
Zn5—O20vii1.8600 (3)Zn21—O7xii1.9248 (4)
Zn5—O21viii1.9553 (3)Zn21—O242.1046 (5)
Zn5—O21ix1.9553 (3)Zn22—O7xiii1.9574 (3)
Zn6—O72.0287 (5)Zn22—O7xiv1.9574 (3)
Zn6—O21vii1.8777 (4)Zn22—O8xv1.9294 (4)
Zn6—O22viii1.9768 (3)Zn22—O252.0880 (5)
Zn6—O22ix1.9768 (3)Zn23—O8xiii1.9599 (3)
Zn7—O81.9668 (5)Zn23—O8xiv1.9599 (3)
Zn7—O22vii1.8995 (4)Zn23—O9xii1.9173 (3)
Zn7—O23ii1.9969 (3)Zn23—O262.0331 (5)
Zn7—O23iii1.9969 (3)Zn24—O9x1.9660 (3)
Zn8—O91.9600 (5)Zn24—O9xi1.9660 (3)
Zn8—O23vii1.9218 (4)Zn24—O10xii1.9136 (3)
Zn8—O24viii2.0071 (3)Zn24—O271.9585 (5)
Zn8—O24ix2.0071 (3)Zn25—O10xiii1.9706 (3)
Zn9—O101.9947 (5)Zn25—O10xiv1.9706 (3)
Zn9—O24vii1.9402 (4)Zn25—O11xii1.9316 (4)
Zn9—O25ii2.0102 (3)Zn25—O281.9054 (5)
Zn9—O25iii2.0102 (3)Zn26—O11x1.9818 (3)
Zn10—O112.0205 (5)Zn26—O11xi1.9818 (3)
Zn10—O25vii1.9535 (4)Zn26—O12xii1.9474 (4)
Zn10—O26viii2.0141 (3)Zn26—O291.8966 (5)
Zn10—O26ix2.0141 (3)Zn27—O12x2.0215 (3)
Zn11—O121.9998 (5)Zn27—O12xi2.0215 (3)
Zn11—O26vii1.9607 (4)Zn27—O13xii1.9188 (4)
Zn11—O27viii2.0207 (3)Zn27—O301.9154 (5)
Zn11—O27ix2.0207 (3)Zn28—O13xiii2.1051 (3)
Zn12—O131.9418 (5)Zn28—O13xiv2.1051 (3)
Zn12—O27vii1.9590 (4)Zn28—O14xii1.8321 (4)
Zn12—O28ii2.0258 (3)Zn28—O311.9242 (5)
Zn12—O28iii2.0258 (3)Zn29—O14x2.2192 (3)
Zn13—O141.8876 (5)Zn29—O14xi2.2192 (3)
Zn13—O28vii1.9487 (4)Zn29—O15xii1.7300 (3)
Zn13—O29viii2.0262 (3)Zn29—O321.8983 (4)
Zn13—O29ix2.0262 (3)Zn30—O15xiii2.2123 (4)
Zn14—O151.8597 (4)Zn30—O15xiv2.2123 (4)
Zn14—O29vii1.9378 (4)Zn30—O15xvi2.2123 (4)
Zn14—O30viii2.0231 (3)Zn30—O15xvii2.2123 (4)
Zn14—O30ix2.0231 (3)Zn30—O16xv2.2226 (4)
Zn15—O161.8315 (4)Zn31—O16xii1.6294 (3)
Zn15—O30vii1.9410 (4)Zn31—O16xviii1.6294 (3)
Zn15—O31ii2.0194 (3)Zn32—O31vii1.7064 (4)
Zn15—O31iii2.0194 (3)Zn32—O31xix1.7064 (4)
Zn16—O1x1.9116 (2)Zn32—O32viii2.3226 (3)
Zn16—O1xi1.9116 (2)Zn32—O32ix2.3226 (3)
Zn16—O2xii1.8534 (3)
O1i—Zn1—O293.299 (10)O1x—Zn16—O1989.694 (5)
O1i—Zn1—O17ii121.810 (3)O1xi—Zn16—O2xii121.627 (3)
O1i—Zn1—O17iii121.810 (3)O1xi—Zn16—O1989.694 (5)
O1i—Zn1—O18iv88.116 (10)O2xii—Zn16—O1992.979 (9)
O2—Zn1—O17ii93.723 (5)O2xiii—Zn17—O2xiv116.537 (6)
O2—Zn1—O17iii93.723 (5)O2xiii—Zn17—O3xii120.087 (3)
O2—Zn1—O18iv178.5849 (1)O2xiii—Zn17—O2095.218 (5)
O17ii—Zn1—O17iii115.221 (6)O2xiv—Zn17—O3xii120.087 (3)
O17ii—Zn1—O18iv85.524 (5)O2xiv—Zn17—O2095.218 (5)
O17iii—Zn1—O18iv85.524 (5)O3xii—Zn17—O2097.645 (9)
O3v—Zn2—O17vi96.570 (10)O3x—Zn18—O3xi114.363 (7)
O3v—Zn2—O17iv178.6830 (1)O3x—Zn18—O4xii118.123 (3)
O3v—Zn2—O18ii95.815 (4)O3x—Zn18—O21100.113 (6)
O3v—Zn2—O18iii95.815 (4)O3xi—Zn18—O4xii118.123 (3)
O17vi—Zn2—O17iv84.747 (10)O3xi—Zn18—O21100.113 (6)
O17vi—Zn2—O18ii121.260 (3)O4xii—Zn18—O21100.672 (8)
O17vi—Zn2—O18iii121.260 (3)O4x—Zn19—O4xi112.217 (7)
O17iv—Zn2—O18ii83.479 (5)O4x—Zn19—O5xii116.919 (2)
O17iv—Zn2—O18iii83.479 (5)O4x—Zn19—O22102.974 (6)
O18ii—Zn2—O18iii114.149 (6)O4xi—Zn19—O5xii116.919 (2)
O4—Zn3—O18vii97.632 (10)O4xi—Zn19—O22102.974 (6)
O4—Zn3—O19viii96.860 (4)O5xii—Zn19—O22101.977 (8)
O4—Zn3—O19ix96.860 (4)O5xiii—Zn20—O5xiv111.534 (8)
O18vii—Zn3—O19viii120.737 (3)O5xiii—Zn20—O6xii116.339 (2)
O18vii—Zn3—O19ix120.737 (3)O5xiii—Zn20—O23103.970 (6)
O19viii—Zn3—O19ix113.961 (6)O5xiv—Zn20—O6xii116.339 (2)
O5—Zn4—O19vii98.214 (10)O5xiv—Zn20—O23103.970 (6)
O5—Zn4—O20ii98.173 (4)O6xii—Zn20—O23102.526 (8)
O5—Zn4—O20iii98.173 (4)O6x—Zn21—O6xi111.997 (8)
O19vii—Zn4—O20ii120.134 (3)O6x—Zn21—O7xii115.735 (2)
O19vii—Zn4—O20iii120.134 (3)O6x—Zn21—O24104.188 (6)
O20ii—Zn4—O20iii113.738 (7)O6xi—Zn21—O7xii115.735 (2)
O6—Zn5—O20vii100.150 (10)O6xi—Zn21—O24104.188 (6)
O6—Zn5—O21viii100.437 (4)O7xii—Zn21—O24103.066 (8)
O6—Zn5—O21ix100.437 (4)O7xiii—Zn22—O7xiv112.455 (8)
O20vii—Zn5—O21viii118.946 (3)O7xiii—Zn22—O8xv115.143 (2)
O20vii—Zn5—O21ix118.946 (3)O7xiii—Zn22—O25104.421 (6)
O21viii—Zn5—O21ix112.644 (7)O7xiv—Zn22—O8xv115.143 (2)
O7—Zn6—O21vii103.559 (10)O7xiv—Zn22—O25104.421 (6)
O7—Zn6—O22viii103.279 (4)O8xv—Zn22—O25103.539 (8)
O7—Zn6—O22ix103.279 (4)O8xiii—Zn23—O8xiv112.242 (8)
O21vii—Zn6—O22viii116.810 (3)O8xiii—Zn23—O9xii115.025 (2)
O21vii—Zn6—O22ix116.810 (3)O8xiii—Zn23—O26104.622 (6)
O22viii—Zn6—O22ix110.795 (7)O8xiv—Zn23—O9xii115.025 (2)
O8—Zn7—O22vii106.963 (10)O8xiv—Zn23—O26104.622 (6)
O8—Zn7—O23ii105.871 (4)O9xii—Zn23—O26103.709 (8)
O8—Zn7—O23iii105.871 (4)O9x—Zn24—O9xi111.710 (8)
O22vii—Zn7—O23ii114.151 (4)O9x—Zn24—O10xii115.217 (2)
O22vii—Zn7—O23iii114.151 (4)O9x—Zn24—O27104.570 (6)
O23ii—Zn7—O23iii109.139 (7)O9xi—Zn24—O10xii115.217 (2)
O9—Zn8—O23vii109.099 (10)O9xi—Zn24—O27104.570 (6)
O9—Zn8—O24viii107.640 (3)O10xii—Zn24—O27103.992 (8)
O9—Zn8—O24ix107.640 (3)O10xiii—Zn25—O10xiv111.318 (8)
O23vii—Zn8—O24viii111.975 (4)O10xiii—Zn25—O11xii114.778 (2)
O23vii—Zn8—O24ix111.975 (4)O10xiii—Zn25—O28104.669 (6)
O24viii—Zn8—O24ix108.330 (7)O10xiv—Zn25—O11xii114.778 (2)
O10—Zn9—O24vii110.170 (10)O10xiv—Zn25—O28104.669 (6)
O10—Zn9—O25ii108.468 (3)O11xii—Zn25—O28105.344 (8)
O10—Zn9—O25iii108.468 (3)O11x—Zn26—O11xi110.379 (8)
O24vii—Zn9—O25ii110.787 (4)O11x—Zn26—O12xii113.099 (2)
O24vii—Zn9—O25iii110.787 (4)O11x—Zn26—O29105.658 (6)
O25ii—Zn9—O25iii108.082 (7)O11xi—Zn26—O12xii113.099 (2)
O11—Zn10—O25vii111.053 (10)O11xi—Zn26—O29105.658 (6)
O11—Zn10—O26viii108.611 (3)O12xii—Zn26—O29108.373 (7)
O11—Zn10—O26ix108.611 (3)O12x—Zn27—O12xi107.207 (9)
O25vii—Zn10—O26viii110.351 (4)O12x—Zn27—O13xii110.7309 (17)
O25vii—Zn10—O26ix110.351 (4)O12x—Zn27—O30107.567 (6)
O26viii—Zn10—O26ix107.775 (7)O12xi—Zn27—O13xii110.7309 (17)
O12—Zn11—O26vii111.937 (10)O12xi—Zn27—O30107.567 (6)
O12—Zn11—O27viii108.426 (3)O13xii—Zn27—O30112.803 (7)
O12—Zn11—O27ix108.426 (3)O13xiii—Zn28—O13xiv101.241 (9)
O26vii—Zn11—O27viii110.322 (4)O13xiii—Zn28—O14xii108.9881 (15)
O26vii—Zn11—O27ix110.322 (4)O13xiii—Zn28—O31109.321 (7)
O27viii—Zn11—O27ix107.264 (7)O13xiv—Zn28—O14xii108.9881 (15)
O13—Zn12—O27vii111.981 (10)O13xiv—Zn28—O31109.321 (7)
O13—Zn12—O28ii108.270 (3)O14xii—Zn28—O31117.714 (6)
O13—Zn12—O28iii108.270 (3)O14x—Zn29—O14xi94.313 (9)
O27vii—Zn12—O28ii110.633 (4)O14x—Zn29—O15xii108.5894 (18)
O27vii—Zn12—O28iii110.633 (4)O14x—Zn29—O32109.890 (7)
O28ii—Zn12—O28iii106.874 (7)O14xi—Zn29—O15xii108.5894 (18)
O14—Zn13—O28vii110.535 (10)O14xi—Zn29—O32109.890 (7)
O14—Zn13—O29viii108.381 (3)O15xii—Zn29—O32122.023 (6)
O14—Zn13—O29ix108.381 (3)O15xiii—Zn30—O15xiv94.697 (10)
O28vii—Zn13—O29viii111.278 (4)O15xiii—Zn30—O15xvi84.291 (10)
O28vii—Zn13—O29ix111.278 (4)O15xiii—Zn30—O15xvii169.2365 (14)
O29viii—Zn13—O29ix106.845 (7)O15xiii—Zn30—O16xv95.3817 (7)
O15—Zn14—O29vii108.431 (10)O15xiv—Zn30—O15xvi169.2365 (14)
O15—Zn14—O30viii108.608 (4)O15xiv—Zn30—O15xvii84.291 (10)
O15—Zn14—O30ix108.608 (4)O15xiv—Zn30—O16xv95.3817 (7)
O29vii—Zn14—O30viii112.006 (4)O15xvi—Zn30—O15xvii94.697 (10)
O29vii—Zn14—O30ix112.006 (4)O15xvi—Zn30—O16xv95.3817 (7)
O30viii—Zn14—O30ix107.084 (7)O15xvii—Zn30—O16xv95.3817 (7)
O16—Zn15—O30vii107.262 (10)O16xii—Zn31—O16xviii173.9666 (8)
O16—Zn15—O31ii108.675 (4)O31vii—Zn32—O31xix124.293 (9)
O16—Zn15—O31iii108.675 (4)O31vii—Zn32—O32viii109.475 (4)
O30vii—Zn15—O31ii112.381 (4)O31vii—Zn32—O32ix109.475 (4)
O30vii—Zn15—O31iii112.381 (4)O31xix—Zn32—O32viii109.475 (4)
O31ii—Zn15—O31iii107.368 (7)O31xix—Zn32—O32ix109.475 (4)
O1x—Zn16—O1xi116.684 (6)O32viii—Zn32—O32ix88.944 (7)
O1x—Zn16—O2xii121.627 (3)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x, y, z+1/2; (v) x, y1, z; (vi) x, y, z1/2; (vii) x, y+1, z1/2; (viii) x1/2, y+3/2, z1/2; (ix) x+1/2, y+3/2, z1/2; (x) x1/2, y+3/2, z+1/2; (xi) x+1/2, y+3/2, z+1/2; (xii) x, y+1, z+1/2; (xiii) x1/2, y+1/2, z+1/2; (xiv) x+1/2, y+1/2, z+1/2; (xv) x, y, z+1/2; (xvi) x1/2, y+1/2, z+1; (xvii) x+1/2, y+1/2, z+1; (xviii) x+1, y+1, z+1/2; (xix) x, y+1, z+1.
(m33) top
Crystal data top
O36Zn35V = 6724.4 (12) Å3
Mr = 2864.3Z = 8
Orthorhombic, CmcmF(000) = 10704
Hall symbol: -C -2x;-2yc;-2zcDx = 5.658 Mg m3
a = 3.2514 (2) ÅCu Kα radiation
b = 19.7971 (19) ÅT = 293 K
c = 104.467 (14) Åcolourless
Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.10421 parameters
Rwp = 0.1380 restraints
Rexp = 0.0390 constraints
R(F) = 0.073Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.021
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: LorentzianPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn100.1939550.0082570.01*
Zn200.8166820.0223140.01*
Zn300.4395740.036370.01*
Zn400.0622280.0505410.01*
Zn500.6843370.064890.01*
Zn600.3058340.0793950.01*
Zn700.9269220.0939540.01*
Zn800.5479730.1084290.01*
Zn900.169350.1227140.01*
Zn1000.7912380.1367790.01*
Zn1100.4135710.1506760.01*
Zn1200.0360860.1645130.01*
Zn1300.6584840.1784070.01*
Zn1400.2806230.1924410.01*
Zn1500.9026350.2066460.01*
Zn1600.5249150.2210060.01*
Zn1700.1479860.2354750.01*
Zn1800.5717130.50590.01*
Zn1900.9500180.5201850.01*
Zn2000.3286890.5345410.01*
Zn2100.7073810.5488610.01*
Zn2200.0857540.5630530.01*
Zn2300.4636490.5770940.01*
Zn2400.841150.5910450.01*
Zn2500.2185430.6050190.01*
Zn2600.5961440.619120.01*
Zn2700.9741430.6333910.01*
Zn2800.3524770.6478030.01*
Zn2900.7308590.6622850.01*
Zn3000.1088840.6767770.01*
Zn3100.4862170.691270.01*
Zn3200.862720.7058040.01*
Zn3300.2384940.7204320.01*
Zn3400.6137880.7351760.01*
Zn3500.0180290.750.01*0.5
Zn360.50.8917740.750.01*0.5
Zn3700.746070.250.01*
O100.5057990.0149330.02*
O200.1315130.0280320.02*
O300.7560170.0412460.02*
O400.3793640.0547220.02*
O500.0023930.0684580.02*
O600.6258760.0823490.02*
O700.2497430.0963070.02*
O800.8731670.110340.02*
O900.4954480.1245220.02*
O1000.1168440.1388790.02*
O1100.7384770.1532940.02*
O1200.3613230.167540.02*
O1300.9851940.1814220.02*
O1400.6087680.1949420.02*
O1500.2307610.2083250.02*
O1600.8512740.2218830.02*
O1700.4720520.23580.02*
O1800.0953190.250.02*
O1900.8797440.4982760.02*
O2000.2544160.5117540.02*
O2100.6302640.5255090.02*
O2200.0068470.5394090.02*
O2300.3833790.5533030.02*
O2400.7594940.5671230.02*
O2500.1355330.5809080.02*
O2600.5121390.5947250.02*
O2700.8896140.6085930.02*
O2800.2676150.6224540.02*
O2900.6454820.6362470.02*
O3000.0227990.6499880.02*
O3100.3997180.6637950.02*
O3200.7767610.6778130.02*
O3300.1543350.6921090.02*
O3400.5323780.7066090.02*
O3500.9103470.7211570.02*
O3600.2875210.7356250.02*
O3700.6633110.750.02*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Zn1—O22.4074 (5)Zn19—O1xiii1.9259 (2)
Zn1—O19i1.7933 (3)Zn19—O2ix1.8103 (3)
Zn1—O20ii1.9548 (2)Zn19—O22xiv2.3019 (5)
Zn1—O20iii1.9548 (2)Zn20—O2xv1.9303 (2)
Zn1—O20iv2.4089 (5)Zn20—O2xvi1.9303 (2)
Zn2—O32.3139 (5)Zn20—O3ix1.8173 (3)
Zn2—O19iv2.4870 (5)Zn20—O232.2392 (5)
Zn2—O20i1.7883 (3)Zn21—O3xii1.9496 (2)
Zn2—O21v1.9641 (2)Zn21—O3xiii1.9496 (2)
Zn2—O21vi1.9641 (2)Zn21—O4ix1.8232 (3)
Zn3—O42.2575 (4)Zn21—O242.1689 (4)
Zn3—O21i1.7886 (3)Zn22—O4xv1.9691 (2)
Zn3—O22ii1.9669 (2)Zn22—O4xvi1.9691 (2)
Zn3—O22iii1.9669 (2)Zn22—O5xvii1.8341 (3)
Zn4—O52.2151 (4)Zn22—O252.1096 (4)
Zn4—O22vii1.7951 (3)Zn23—O5xv1.9771 (2)
Zn4—O23ii1.9712 (2)Zn23—O5xvi1.9771 (2)
Zn4—O23iii1.9712 (2)Zn23—O6ix1.8554 (3)
Zn5—O62.1601 (4)Zn23—O262.0770 (4)
Zn5—O23i1.8062 (3)Zn24—O6xii1.9734 (2)
Zn5—O24v1.9834 (2)Zn24—O6xiii1.9734 (2)
Zn5—O24vi1.9834 (2)Zn24—O7ix1.8815 (3)
Zn6—O72.0867 (4)Zn24—O272.0691 (4)
Zn6—O24i1.8211 (3)Zn25—O7xv1.9661 (2)
Zn6—O25ii2.0038 (2)Zn25—O7xvi1.9661 (2)
Zn6—O25iii2.0038 (2)Zn25—O8ix1.8988 (3)
Zn7—O82.0156 (4)Zn25—O282.0643 (4)
Zn7—O25i1.8402 (3)Zn26—O8xii1.9630 (2)
Zn7—O26v2.0260 (2)Zn26—O8xiii1.9630 (2)
Zn7—O26vi2.0260 (2)Zn26—O9ix1.8990 (3)
Zn8—O91.9768 (4)Zn26—O292.0385 (4)
Zn8—O26i1.8616 (3)Zn27—O9xii1.9657 (2)
Zn8—O27v2.0420 (2)Zn27—O9xiii1.9657 (2)
Zn8—O27vi2.0420 (2)Zn27—O10ix1.8903 (3)
Zn9—O101.9830 (4)Zn27—O30xiv1.9834 (4)
Zn9—O27i1.8812 (3)Zn28—O10xv1.9700 (2)
Zn9—O28ii2.0496 (2)Zn28—O10xvi1.9700 (2)
Zn9—O28iii2.0496 (2)Zn28—O11ix1.8898 (3)
Zn10—O112.0168 (4)Zn28—O311.9146 (4)
Zn10—O28i1.8966 (3)Zn29—O11xii1.9732 (2)
Zn10—O29v2.0532 (2)Zn29—O11xiii1.9732 (2)
Zn10—O29vi2.0532 (2)Zn29—O12ix1.9057 (3)
Zn11—O122.0429 (4)Zn29—O321.8594 (4)
Zn11—O29i1.9076 (3)Zn30—O12xv1.9804 (2)
Zn11—O30ii2.0579 (2)Zn30—O12xvi1.9804 (2)
Zn11—O30iii2.0579 (2)Zn30—O13ix1.9246 (3)
Zn12—O13viii2.0336 (4)Zn30—O331.8371 (4)
Zn12—O30vii1.9135 (3)Zn31—O13xii2.0054 (2)
Zn12—O31ii2.0649 (2)Zn31—O13xiii2.0054 (2)
Zn12—O31iii2.0649 (2)Zn31—O14ix1.9192 (4)
Zn13—O141.9881 (4)Zn31—O341.8447 (4)
Zn13—O31i1.9125 (3)Zn32—O14xii2.0613 (2)
Zn13—O32v2.0713 (2)Zn32—O14xiii2.0613 (2)
Zn13—O32vi2.0713 (2)Zn32—O15ix1.8693 (4)
Zn14—O151.9308 (4)Zn32—O351.8605 (4)
Zn14—O32i1.9042 (3)Zn33—O15xv2.1478 (3)
Zn14—O33ii2.0742 (2)Zn33—O15xvi2.1478 (3)
Zn14—O33iii2.0742 (2)Zn33—O16ix1.7836 (3)
Zn15—O161.8888 (4)Zn33—O361.8604 (4)
Zn15—O33i1.8916 (3)Zn34—O16xii2.2472 (3)
Zn15—O34v2.0732 (2)Zn34—O16xiii2.2472 (3)
Zn15—O34vi2.0732 (2)Zn34—O17ix1.7006 (3)
Zn16—O171.8665 (4)Zn34—O371.8329 (4)
Zn16—O34i1.8838 (3)Zn35—O17xv2.2095 (3)
Zn16—O35v2.0702 (2)Zn35—O17xvi2.2095 (3)
Zn16—O35vi2.0702 (2)Zn35—O17xviii2.2095 (3)
Zn17—O181.8411 (3)Zn35—O17xix2.2095 (3)
Zn17—O35i1.8897 (3)Zn35—O18xvii2.2440 (4)
Zn17—O36ii2.0672 (2)Zn36—O18ix1.6457 (2)
Zn17—O36iii2.0672 (2)Zn36—O18xx1.6457 (2)
Zn18—O1ix1.8014 (3)Zn37—O36i1.6424 (4)
Zn18—O19x1.9383 (2)Zn37—O36xxi1.6424 (4)
Zn18—O19xi1.9383 (2)Zn37—O37v2.4210 (3)
Zn18—O212.3537 (5)Zn37—O37vi2.4210 (3)
Zn19—O1xii1.9259 (2)
O2—Zn1—O19i94.655 (9)O19xi—Zn18—O2187.232 (4)
O2—Zn1—O20ii96.207 (4)O1xii—Zn19—O1xiii115.159 (5)
O2—Zn1—O20iii96.207 (4)O1xii—Zn19—O2ix122.273 (3)
O2—Zn1—O20iv178.9O1xii—Zn19—O22xiv91.522 (4)
O19i—Zn1—O20ii122.281 (3)O1xiii—Zn19—O2ix122.273 (3)
O19i—Zn1—O20iii122.281 (3)O1xiii—Zn19—O22xiv91.522 (4)
O19i—Zn1—O20iv84.243 (8)O2ix—Zn19—O22xiv92.333 (8)
O20ii—Zn1—O20iii112.541 (6)O2xv—Zn20—O2xvi114.748 (5)
O20ii—Zn1—O20iv84.397 (4)O2xv—Zn20—O3ix120.824 (3)
O20iii—Zn1—O20iv84.397 (4)O2xv—Zn20—O2396.372 (5)
O3—Zn2—O19iv178.86O2xvi—Zn20—O3ix120.824 (3)
O3—Zn2—O20i96.820 (9)O2xvi—Zn20—O2396.372 (5)
O3—Zn2—O21v97.603 (4)O3ix—Zn20—O2396.246 (7)
O3—Zn2—O21vi97.603 (4)O3xii—Zn21—O3xiii112.999 (6)
O19iv—Zn2—O20i82.043 (9)O3xii—Zn21—O4ix119.152 (2)
O19iv—Zn2—O21v83.023 (4)O3xii—Zn21—O24100.494 (5)
O19iv—Zn2—O21vi83.023 (4)O3xiii—Zn21—O4ix119.152 (2)
O20i—Zn2—O21v121.717 (3)O3xiii—Zn21—O24100.494 (5)
O20i—Zn2—O21vi121.717 (3)O4ix—Zn21—O2498.781 (7)
O21v—Zn2—O21vi111.733 (6)O4xv—Zn22—O4xvi111.303 (6)
O4—Zn3—O21i97.503 (9)O4xv—Zn22—O5xvii118.017 (2)
O4—Zn3—O22ii98.492 (4)O4xv—Zn22—O25103.119 (5)
O4—Zn3—O22iii98.492 (4)O4xvi—Zn22—O5xvii118.017 (2)
O21i—Zn3—O22ii121.282 (3)O4xvi—Zn22—O25103.119 (5)
O21i—Zn3—O22iii121.282 (3)O5xvii—Zn22—O2599.919 (7)
O22ii—Zn3—O22iii111.486 (6)O5xv—Zn23—O5xvi110.628 (6)
O5—Zn4—O22vii98.050 (9)O5xv—Zn23—O6ix117.376 (2)
O5—Zn4—O23ii99.697 (4)O5xv—Zn23—O26104.330 (5)
O5—Zn4—O23iii99.697 (4)O5xvi—Zn23—O6ix117.376 (2)
O22vii—Zn4—O23ii120.728 (3)O5xvi—Zn23—O26104.330 (5)
O22vii—Zn4—O23iii120.728 (3)O6ix—Zn23—O26100.318 (6)
O23ii—Zn4—O23iii111.120 (6)O6xii—Zn24—O6xiii110.936 (6)
O6—Zn5—O23i99.683 (9)O6xii—Zn24—O7ix116.798 (2)
O6—Zn5—O24v101.600 (4)O6xii—Zn24—O27104.742 (5)
O6—Zn5—O24vi101.600 (4)O6xiii—Zn24—O7ix116.798 (2)
O23i—Zn5—O24v119.665 (3)O6xiii—Zn24—O27104.742 (5)
O23i—Zn5—O24vi119.665 (3)O7ix—Zn24—O27100.639 (6)
O24v—Zn5—O24vi110.102 (6)O7xv—Zn25—O7xvi111.560 (6)
O7—Zn6—O24i102.599 (9)O7xv—Zn25—O8ix116.159 (2)
O7—Zn6—O25ii103.973 (4)O7xv—Zn25—O28104.961 (5)
O7—Zn6—O25iii103.973 (4)O7xvi—Zn25—O8ix116.159 (2)
O24i—Zn6—O25ii117.835 (3)O7xvi—Zn25—O28104.961 (5)
O24i—Zn6—O25iii117.835 (3)O8ix—Zn25—O28101.052 (6)
O25ii—Zn6—O25iii108.448 (6)O8xii—Zn26—O8xiii111.824 (6)
O8—Zn7—O25i105.916 (9)O8xii—Zn26—O9ix115.745 (2)
O8—Zn7—O26v106.297 (3)O8xii—Zn26—O29105.178 (5)
O8—Zn7—O26vi106.297 (3)O8xiii—Zn26—O9ix115.745 (2)
O25i—Zn7—O26v115.438 (3)O8xiii—Zn26—O29105.178 (5)
O25i—Zn7—O26vi115.438 (3)O9ix—Zn26—O29101.343 (7)
O26v—Zn7—O26vi106.721 (7)O9xii—Zn27—O9xiii111.596 (6)
O9—Zn8—O26i108.527 (9)O9xii—Zn27—O10ix115.772 (2)
O9—Zn8—O27v108.129 (3)O9xii—Zn27—O30xiv105.266 (5)
O9—Zn8—O27vi108.129 (3)O9xiii—Zn27—O10ix115.772 (2)
O26i—Zn8—O27v113.157 (4)O9xiii—Zn27—O30xiv105.266 (5)
O26i—Zn8—O27vi113.157 (4)O10ix—Zn27—O30xiv101.400 (7)
O27v—Zn8—O27vi105.523 (7)O10xv—Zn28—O10xvi111.224 (6)
O10—Zn9—O27i110.031 (9)O10xv—Zn28—O11ix115.938 (2)
O10—Zn9—O28ii109.296 (3)O10xv—Zn28—O31105.208 (5)
O10—Zn9—O28iii109.296 (3)O10xvi—Zn28—O11ix115.938 (2)
O27i—Zn9—O28ii111.556 (4)O10xvi—Zn28—O31105.208 (5)
O27i—Zn9—O28iii111.556 (4)O11ix—Zn28—O31101.570 (7)
O28ii—Zn9—O28iii104.967 (7)O11xii—Zn29—O11xiii110.950 (6)
O11—Zn10—O28i110.905 (9)O11xii—Zn29—O12ix115.577 (2)
O11—Zn10—O29v109.826 (3)O11xii—Zn29—O32105.362 (5)
O11—Zn10—O29vi109.826 (3)O11xiii—Zn29—O12ix115.577 (2)
O28i—Zn10—O29v110.700 (4)O11xiii—Zn29—O32105.362 (5)
O28i—Zn10—O29vi110.700 (4)O12ix—Zn29—O32102.515 (7)
O29v—Zn10—O29vi104.710 (7)O12xv—Zn30—O12xvi110.351 (7)
O12—Zn11—O29i111.785 (9)O12xv—Zn30—O13ix114.2710 (18)
O12—Zn11—O30ii109.880 (3)O12xv—Zn30—O33106.197 (5)
O12—Zn11—O30iii109.880 (3)O12xvi—Zn30—O13ix114.2710 (18)
O29i—Zn11—O30ii110.337 (4)O12xvi—Zn30—O33106.197 (5)
O29i—Zn11—O30iii110.337 (4)O13ix—Zn30—O33104.723 (6)
O30ii—Zn11—O30iii104.369 (7)O13xii—Zn31—O13xiii108.321 (7)
O13viii—Zn12—O30vii112.767 (9)O13xii—Zn31—O14ix112.2761 (16)
O13viii—Zn12—O31ii109.663 (3)O13xii—Zn31—O34107.807 (5)
O13viii—Zn12—O31iii109.663 (3)O13xiii—Zn31—O14ix112.2761 (16)
O30vii—Zn12—O31ii110.253 (4)O13xiii—Zn31—O34107.807 (5)
O30vii—Zn12—O31iii110.253 (4)O14ix—Zn31—O34108.166 (6)
O31ii—Zn12—O31iii103.871 (7)O14xii—Zn32—O14xiii104.122 (7)
O14—Zn13—O31i113.279 (8)O14xii—Zn32—O15ix110.4050 (14)
O14—Zn13—O32v109.417 (3)O14xii—Zn32—O35109.620 (5)
O14—Zn13—O32vi109.417 (3)O14xiii—Zn32—O15ix110.4050 (14)
O31i—Zn13—O32v110.424 (4)O14xiii—Zn32—O35109.620 (5)
O31i—Zn13—O32vi110.424 (4)O15ix—Zn32—O35112.351 (5)
O32v—Zn13—O32vi103.419 (7)O15xv—Zn33—O15xvi98.387 (7)
O15—Zn14—O32i112.625 (9)O15xv—Zn33—O16ix109.4150 (15)
O15—Zn14—O33ii109.376 (3)O15xv—Zn33—O36110.765 (6)
O15—Zn14—O33iii109.376 (3)O15xvi—Zn33—O16ix109.4150 (15)
O32i—Zn14—O33ii110.913 (4)O15xvi—Zn33—O36110.765 (6)
O32i—Zn14—O33iii110.913 (4)O16ix—Zn33—O36116.572 (5)
O33ii—Zn14—O33iii103.218 (7)O16xii—Zn34—O16xiii92.680 (7)
O16—Zn15—O33i110.830 (9)O16xii—Zn34—O17ix109.3451 (18)
O16—Zn15—O34v109.611 (3)O16xii—Zn34—O37110.946 (6)
O16—Zn15—O34vi109.611 (3)O16xiii—Zn34—O17ix109.3451 (18)
O33i—Zn15—O34v111.623 (4)O16xiii—Zn34—O37110.946 (6)
O33i—Zn15—O34vi111.623 (4)O17ix—Zn34—O37120.141 (5)
O34v—Zn15—O34vi103.285 (7)O17xv—Zn35—O17xvi94.745 (8)
O17—Zn16—O34i108.874 (9)O17xv—Zn35—O17xviii84.346 (8)
O17—Zn16—O35v109.926 (3)O17xv—Zn35—O17xix169.8025 (12)
O17—Zn16—O35vi109.926 (3)O17xv—Zn35—O18xvii95.0987 (6)
O34i—Zn16—O35v112.262 (3)O17xvi—Zn35—O17xviii169.8025 (12)
O34i—Zn16—O35vi112.262 (3)O17xvi—Zn35—O17xix84.346 (8)
O35v—Zn16—O35vi103.495 (7)O17xvi—Zn35—O18xvii95.0987 (6)
O18—Zn17—O35i107.835 (9)O17xviii—Zn35—O17xix94.745 (8)
O18—Zn17—O36ii110.092 (3)O17xviii—Zn35—O18xvii95.0987 (6)
O18—Zn17—O36iii110.092 (3)O17xix—Zn35—O18xvii95.0987 (6)
O35i—Zn17—O36ii112.548 (3)O18ix—Zn36—O18xx162.135 (2)
O35i—Zn17—O36iii112.548 (3)O36i—Zn37—O36xxi132.229 (7)
O36ii—Zn17—O36iii103.706 (7)O36i—Zn37—O37v107.460 (3)
O1ix—Zn18—O19x122.701 (3)O36i—Zn37—O37vi107.460 (3)
O1ix—Zn18—O19xi122.701 (3)O36xxi—Zn37—O37v107.460 (3)
O1ix—Zn18—O2187.914 (8)O36xxi—Zn37—O37vi107.460 (3)
O19x—Zn18—O19xi114.018 (6)O37v—Zn37—O37vi84.366 (7)
O19x—Zn18—O2187.232 (4)
Symmetry codes: (i) x, y+1, z1/2; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x, y, z+1/2; (v) x1/2, y+3/2, z1/2; (vi) x+1/2, y+3/2, z1/2; (vii) x, y, z1/2; (viii) x, y1, z; (ix) x, y+1, z+1/2; (x) x1/2, y+3/2, z+1; (xi) x+1/2, y+3/2, z+1; (xii) x1/2, y+3/2, z+1/2; (xiii) x+1/2, y+3/2, z+1/2; (xiv) x, y+1, z; (xv) x1/2, y+1/2, z+1/2; (xvi) x+1/2, y+1/2, z+1/2; (xvii) x, y, z+1/2; (xviii) x1/2, y+1/2, z+1; (xix) x+1/2, y+1/2, z+1; (xx) x+1, y+1, z+1/2; (xxi) x, y+1, z+1.
(m38) top
Crystal data top
O41Zn40V = 7685.8 (14) Å3
Mr = 3271.2Z = 8
Orthorhombic, CmcmF(000) = 12224
Hall symbol: -C -2x;-2yc;-2zcDx = 5.654 Mg m3
a = 3.2515 (2) ÅCu Kα radiation
b = 19.809 (2) ÅT = 293 K
c = 119.331 (16) Åcolourless
Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.10921 parameters
Rwp = 0.1470 restraints
Rexp = 0.0420 constraints
R(F) = 0.070Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.027
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn100.3823430.0010450.01*
Zn200.0045040.0134060.01*
Zn300.6269640.0257210.01*
Zn400.2494830.0380540.01*
Zn500.8717930.0504730.01*
Zn600.4936970.0630130.01*
Zn700.1151430.0756640.01*
Zn800.736240.0883720.01*
Zn900.3572190.1010580.01*
Zn1000.9783510.1136470.01*
Zn1100.5998420.1260940.01*
Zn1200.221770.1383950.01*
Zn1300.8440610.1505910.01*
Zn1400.4665310.1627470.01*
Zn1500.0889790.1749320.01*
Zn1600.7112790.1872010.01*
Zn1700.3334570.1995820.01*
Zn1800.9557150.2120750.01*
Zn1900.5783720.2246630.01*
Zn2000.2017840.2373150.01*
Zn2100.7606070.51140.01*
Zn2200.1392650.5239240.01*
Zn2300.5181370.536480.01*
Zn2400.8969760.5490030.01*
Zn2500.2755520.5614390.01*
Zn2600.6537450.5737710.01*
Zn2700.0315790.5860270.01*
Zn2800.4092070.5982690.01*
Zn2900.7868490.6105640.01*
Zn3000.1646930.6229630.01*
Zn3100.5428180.6354750.01*
Zn3200.9211480.6480770.01*
Zn3300.2994730.6607270.01*
Zn3400.6775210.6733850.01*
Zn3500.0550430.6860420.01*
Zn3600.4318990.6987120.01*
Zn3700.8080860.7114290.01*
Zn3800.1837270.7242190.01*
Zn3900.5590060.7370850.01*
Zn4000.9693090.750.01*0.5
Zn410.50.8321660.750.01*0.5
Zn4200.7959190.250.01*
O100.6963040.0073730.02*
O200.3218550.018990.02*
O300.946870.0305820.02*
O400.5708860.0422790.02*
O500.1940390.0541580.02*
O600.8169220.0662170.02*
O700.4401130.0783950.02*
O800.0637240.0906290.02*
O900.6873140.1029020.02*
O1000.3102610.1152460.02*
O1100.9322990.1277070.02*
O1200.5538170.1402810.02*
O1300.175640.1528820.02*
O1400.798430.1653720.02*
O1500.4221460.1776270.02*
O1600.0459850.1896170.02*
O1700.6689240.2014380.02*
O1800.2905130.213270.02*
O1900.9113390.2252870.02*
O2000.5328340.2375560.02*
O2100.1564590.250.02*
O2200.0709850.5043930.02*
O2300.4464820.5163590.02*
O2400.8228510.5284920.02*
O2500.1996660.5407020.02*
O2600.5763890.5529010.02*
O2700.952770.5650490.02*
O2800.3289970.5771640.02*
O2900.7055120.5892910.02*
O3000.0826520.6014540.02*
O3100.4603840.6136380.02*
O3200.8383380.6258010.02*
O3300.2160580.6379130.02*
O3400.5933130.6499930.02*
O3500.9702220.6621140.02*
O3600.3471390.6743670.02*
O3700.724390.6868070.02*
O3800.1020520.6994160.02*
O3900.4798810.7121150.02*
O4000.8574250.7248070.02*
O4100.2341930.7374330.02*
O4200.6098250.750.02*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Geometric parameters (Å, º) top
Zn1—O1i1.8537 (3)Zn22—O2xiii1.8928 (2)
Zn1—O22.4538 (5)Zn22—O2xiv1.8928 (2)
Zn1—O22ii1.9124 (2)Zn22—O3xii1.8821 (3)
Zn1—O22iii1.9124 (2)Zn22—O252.3324 (5)
Zn1—O23iv2.4346 (5)Zn23—O3x1.9023 (2)
Zn2—O3v2.3461 (5)Zn23—O3xi1.9023 (2)
Zn2—O22vi1.8420 (3)Zn23—O4xii1.8943 (4)
Zn2—O22iv2.4991 (5)Zn23—O262.2740 (5)
Zn2—O23ii1.9261 (2)Zn24—O4x1.9215 (2)
Zn2—O23iii1.9261 (2)Zn24—O4xi1.9215 (2)
Zn3—O42.2667 (5)Zn24—O5xii1.9049 (4)
Zn3—O23vii1.8343 (3)Zn24—O272.2109 (5)
Zn3—O24viii1.9341 (2)Zn25—O5xiii1.9393 (2)
Zn3—O24ix1.9341 (2)Zn25—O5xiv1.9393 (2)
Zn4—O52.2134 (5)Zn25—O6xii1.9185 (4)
Zn4—O24vii1.8317 (3)Zn25—O282.1545 (4)
Zn4—O25ii1.9384 (2)Zn26—O6x1.9476 (2)
Zn4—O25iii1.9384 (2)Zn26—O6xi1.9476 (2)
Zn5—O62.1705 (4)Zn26—O7xii1.9394 (4)
Zn5—O25vii1.8339 (3)Zn26—O292.1169 (4)
Zn5—O26viii1.9444 (2)Zn27—O7xiii1.9460 (2)
Zn5—O26ix1.9444 (2)Zn27—O7xiv1.9460 (2)
Zn6—O72.1203 (4)Zn27—O8xv1.9661 (4)
Zn6—O26vii1.8394 (3)Zn27—O302.1006 (4)
Zn6—O27viii1.9561 (2)Zn28—O8xiii1.9395 (2)
Zn6—O27ix1.9561 (2)Zn28—O8xiv1.9395 (2)
Zn7—O82.0558 (4)Zn28—O9xii1.9903 (4)
Zn7—O27vii1.8478 (3)Zn28—O312.0955 (4)
Zn7—O28ii1.9747 (2)Zn29—O9x1.9341 (2)
Zn7—O28iii1.9747 (2)Zn29—O9xi1.9341 (2)
Zn8—O91.9864 (4)Zn29—O10xii2.0031 (4)
Zn8—O28vii1.8598 (3)Zn29—O322.0848 (4)
Zn8—O29viii1.9966 (2)Zn30—O10xiii1.9332 (2)
Zn8—O29ix1.9966 (2)Zn30—O10xiv1.9332 (2)
Zn9—O101.9318 (4)Zn30—O11xii2.0030 (4)
Zn9—O29vii1.8750 (3)Zn30—O332.0538 (4)
Zn9—O30ii2.0159 (2)Zn31—O11x1.9353 (2)
Zn9—O30iii2.0159 (2)Zn31—O11xi1.9353 (2)
Zn10—O111.9098 (4)Zn31—O12xii1.9983 (4)
Zn10—O30vii1.8914 (3)Zn31—O342.0005 (4)
Zn10—O31viii2.0287 (2)Zn32—O12x1.9376 (2)
Zn10—O31ix2.0287 (2)Zn32—O12xi1.9376 (2)
Zn11—O121.9228 (4)Zn32—O13xii2.0012 (4)
Zn11—O31vii1.9059 (3)Zn32—O351.9367 (4)
Zn11—O32viii2.0356 (2)Zn33—O13xiii1.9397 (2)
Zn11—O32ix2.0356 (2)Zn33—O13xiv1.9397 (2)
Zn12—O131.9554 (4)Zn33—O14xii2.0170 (4)
Zn12—O32vii1.9173 (4)Zn33—O361.8817 (4)
Zn12—O33ii2.0403 (2)Zn34—O14x1.9453 (2)
Zn12—O33iii2.0403 (2)Zn34—O14xi1.9453 (2)
Zn13—O141.9819 (4)Zn34—O15xii2.0381 (4)
Zn13—O33vii1.9254 (4)Zn34—O371.8513 (4)
Zn13—O34viii2.0462 (2)Zn35—O15xiii1.9636 (2)
Zn13—O34ix2.0462 (2)Zn35—O15xiv1.9636 (2)
Zn14—O151.9814 (4)Zn35—O16xv2.0462 (4)
Zn14—O34vii1.9291 (4)Zn35—O381.8477 (4)
Zn14—O35viii2.0539 (2)Zn36—O16xiii2.0032 (2)
Zn14—O35ix2.0539 (2)Zn36—O16xiv2.0032 (2)
Zn15—O161.9484 (4)Zn36—O17xii2.0235 (4)
Zn15—O35vii1.9274 (4)Zn36—O391.8605 (4)
Zn15—O36ii2.0613 (2)Zn37—O17x2.0668 (3)
Zn15—O36iii2.0613 (2)Zn37—O17xi2.0668 (3)
Zn16—O171.8948 (4)Zn37—O18xii1.9654 (4)
Zn16—O36vii1.9195 (4)Zn37—O401.8718 (4)
Zn16—O37viii2.0662 (2)Zn38—O18xiii2.1472 (3)
Zn16—O37ix2.0662 (2)Zn38—O18xiv2.1472 (3)
Zn17—O181.8416 (4)Zn38—O19xii1.8874 (4)
Zn17—O37vii1.9071 (4)Zn38—O411.8670 (4)
Zn17—O38ii2.0677 (2)Zn39—O19x2.2294 (3)
Zn17—O38iii2.0677 (2)Zn39—O19xi2.2294 (3)
Zn18—O191.8051 (4)Zn39—O20xii1.8201 (4)
Zn18—O38vii1.8951 (4)Zn39—O421.8408 (4)
Zn18—O39viii2.0665 (2)Zn40—O20x2.2022 (3)
Zn18—O39ix2.0665 (2)Zn40—O20xi2.2022 (3)
Zn19—O201.7835 (4)Zn40—O20xvi2.2022 (3)
Zn19—O39vii1.8904 (3)Zn40—O20xvii2.2022 (3)
Zn19—O40viii2.0642 (2)Zn40—O21xii2.4913 (5)
Zn19—O40ix2.0642 (2)Zn41—O21xii1.6413 (2)
Zn20—O211.7599 (4)Zn41—O21xviii1.6413 (2)
Zn20—O40vii1.8983 (3)Zn41—O41xix2.4526 (4)
Zn20—O41ii2.0619 (2)Zn41—O41xx2.4526 (4)
Zn20—O41iii2.0619 (2)Zn42—O41vii1.6139 (4)
Zn21—O1x1.8980 (2)Zn42—O41xxi1.6139 (4)
Zn21—O1xi1.8980 (2)Zn42—O42viii2.4757 (3)
Zn21—O2xii1.8678 (3)Zn42—O42ix2.4757 (3)
Zn21—O242.3833 (5)
O1i—Zn1—O293.585 (9)O1xi—Zn21—O2489.085 (4)
O1i—Zn1—O22ii121.299 (3)O2xii—Zn21—O2492.146 (8)
O1i—Zn1—O22iii121.299 (3)O2xiii—Zn22—O2xiv118.384 (6)
O1i—Zn1—O23iv88.643 (9)O2xiii—Zn22—O3xii120.011 (3)
O2—Zn1—O22ii93.081 (4)O2xiii—Zn22—O2593.342 (5)
O2—Zn1—O22iii93.081 (4)O2xiv—Zn22—O3xii120.011 (3)
O2—Zn1—O23iv177.7723 (2)O2xiv—Zn22—O2593.342 (5)
O22ii—Zn1—O22iii116.443 (6)O3xii—Zn22—O2595.893 (8)
O22ii—Zn1—O23iv85.752 (4)O3x—Zn23—O3xi117.432 (6)
O22iii—Zn1—O23iv85.752 (4)O3x—Zn23—O4xii118.317 (2)
O3v—Zn2—O22vi96.608 (9)O3x—Zn23—O2697.696 (5)
O3v—Zn2—O22iv177.3183 (2)O3xi—Zn23—O4xii118.317 (2)
O3v—Zn2—O23ii94.903 (4)O3xi—Zn23—O2697.696 (5)
O3v—Zn2—O23iii94.903 (4)O4xii—Zn23—O2699.066 (8)
O22vi—Zn2—O22iv86.074 (9)O4x—Zn24—O4xi115.576 (6)
O22vi—Zn2—O23ii121.068 (3)O4x—Zn24—O5xii116.642 (2)
O22vi—Zn2—O23iii121.068 (3)O4x—Zn24—O27101.305 (5)
O22iv—Zn2—O23ii83.677 (4)O4xi—Zn24—O5xii116.642 (2)
O22iv—Zn2—O23iii83.677 (4)O4xi—Zn24—O27101.305 (5)
O23ii—Zn2—O23iii115.142 (6)O5xii—Zn24—O27101.154 (7)
O4—Zn3—O23vii98.176 (9)O5xiii—Zn25—O5xiv113.927 (6)
O4—Zn3—O24viii95.904 (4)O5xiii—Zn25—O6xii115.451 (2)
O4—Zn3—O24ix95.904 (4)O5xiii—Zn25—O28103.744 (5)
O23vii—Zn3—O24viii120.784 (3)O5xiv—Zn25—O6xii115.451 (2)
O23vii—Zn3—O24ix120.784 (3)O5xiv—Zn25—O28103.744 (5)
O24viii—Zn3—O24ix114.403 (6)O6xii—Zn25—O28102.142 (7)
O5—Zn4—O24vii98.784 (9)O6x—Zn26—O6xi113.176 (6)
O5—Zn4—O25ii96.680 (4)O6x—Zn26—O7xii114.689 (2)
O5—Zn4—O25iii96.680 (4)O6x—Zn26—O29105.094 (5)
O24vii—Zn4—O25ii120.534 (3)O6xi—Zn26—O7xii114.689 (2)
O24vii—Zn4—O25iii120.534 (3)O6xi—Zn26—O29105.094 (5)
O25ii—Zn4—O25iii114.003 (6)O7xii—Zn26—O29102.443 (7)
O6—Zn5—O25vii99.428 (9)O7xiii—Zn27—O7xiv113.321 (6)
O6—Zn5—O26viii97.780 (4)O7xiii—Zn27—O8xv114.042 (2)
O6—Zn5—O26ix97.780 (4)O7xiii—Zn27—O30105.746 (5)
O25vii—Zn5—O26viii120.147 (3)O7xiv—Zn27—O8xv114.042 (2)
O25vii—Zn5—O26ix120.147 (3)O7xiv—Zn27—O30105.746 (5)
O26viii—Zn5—O26ix113.466 (6)O8xv—Zn27—O30102.572 (7)
O7—Zn6—O26vii100.957 (9)O8xiii—Zn28—O8xiv113.905 (7)
O7—Zn6—O27viii99.431 (4)O8xiii—Zn28—O9xii113.3381 (19)
O7—Zn6—O27ix99.431 (4)O8xiii—Zn28—O31106.120 (5)
O26vii—Zn6—O27viii119.382 (3)O8xiv—Zn28—O9xii113.3381 (19)
O26vii—Zn6—O27ix119.382 (3)O8xiv—Zn28—O31106.120 (5)
O27viii—Zn6—O27ix112.421 (7)O9xii—Zn28—O31102.804 (7)
O8—Zn7—O27vii103.578 (9)O9x—Zn29—O9xi114.395 (7)
O8—Zn7—O28ii101.472 (4)O9x—Zn29—O10xii112.7035 (19)
O8—Zn7—O28iii101.472 (4)O9x—Zn29—O32106.429 (5)
O27vii—Zn7—O28ii118.041 (3)O9xi—Zn29—O10xii112.7035 (19)
O27vii—Zn7—O28iii118.041 (3)O9xi—Zn29—O32106.429 (5)
O28ii—Zn7—O28iii110.830 (7)O10xii—Zn29—O32103.094 (7)
O9—Zn8—O28vii106.781 (9)O10xiii—Zn30—O10xiv114.484 (7)
O9—Zn8—O29viii103.534 (4)O10xiii—Zn30—O11xii112.3839 (19)
O9—Zn8—O29ix103.534 (4)O10xiii—Zn30—O33106.657 (5)
O28vii—Zn8—O29viii116.171 (4)O10xiv—Zn30—O11xii112.3839 (19)
O28vii—Zn8—O29ix116.171 (4)O10xiv—Zn30—O33106.657 (5)
O29viii—Zn8—O29ix109.028 (7)O11xii—Zn30—O33103.280 (7)
O10—Zn9—O29vii109.708 (9)O11x—Zn31—O11xi114.293 (7)
O10—Zn9—O30ii105.305 (3)O11x—Zn31—O12xii112.4235 (19)
O10—Zn9—O30iii105.305 (3)O11x—Zn31—O34106.706 (5)
O29vii—Zn9—O30ii114.149 (4)O11xi—Zn31—O12xii112.4235 (19)
O29vii—Zn9—O30iii114.149 (4)O11xi—Zn31—O34106.706 (5)
O30ii—Zn9—O30iii107.501 (7)O12xii—Zn31—O34103.322 (7)
O11—Zn10—O30vii111.757 (9)O12x—Zn32—O12xi114.076 (7)
O11—Zn10—O31viii106.631 (3)O12x—Zn32—O13xii112.5057 (19)
O11—Zn10—O31ix106.631 (3)O12x—Zn32—O35106.666 (5)
O30vii—Zn10—O31viii112.444 (4)O12xi—Zn32—O13xii112.5057 (19)
O30vii—Zn10—O31ix112.444 (4)O12xi—Zn32—O35106.666 (5)
O31viii—Zn10—O31ix106.519 (7)O13xii—Zn32—O35103.478 (7)
O12—Zn11—O31vii112.945 (9)O13xiii—Zn33—O13xiv113.888 (7)
O12—Zn11—O32viii107.479 (3)O13xiii—Zn33—O14xii112.1480 (19)
O12—Zn11—O32ix107.479 (3)O13xiii—Zn33—O36106.855 (5)
O31vii—Zn11—O32viii111.294 (4)O13xiv—Zn33—O14xii112.1480 (19)
O31vii—Zn11—O32ix111.294 (4)O13xiv—Zn33—O36106.855 (5)
O32viii—Zn11—O32ix106.000 (7)O14xii—Zn33—O36104.167 (7)
O13—Zn12—O32vii113.751 (9)O14x—Zn34—O14xi113.381 (7)
O13—Zn12—O33ii107.878 (3)O14x—Zn34—O15xii111.0567 (17)
O13—Zn12—O33iii107.878 (3)O14x—Zn34—O37107.605 (5)
O32vii—Zn12—O33ii110.655 (4)O14xi—Zn34—O15xii111.0567 (17)
O32vii—Zn12—O33iii110.655 (4)O14xi—Zn34—O37107.605 (5)
O33ii—Zn12—O33iii105.650 (7)O15xii—Zn34—O37105.719 (7)
O14—Zn13—O33vii114.658 (9)O15xiii—Zn35—O15xiv111.778 (7)
O14—Zn13—O34viii107.910 (3)O15xiii—Zn35—O16xv109.3712 (15)
O14—Zn13—O34ix107.910 (3)O15xiii—Zn35—O38109.010 (5)
O33vii—Zn13—O34viii110.339 (4)O15xiv—Zn35—O16xv109.3712 (15)
O33vii—Zn13—O34ix110.339 (4)O15xiv—Zn35—O38109.010 (5)
O34viii—Zn13—O34ix105.217 (7)O16xv—Zn35—O38108.229 (6)
O15—Zn14—O34vii115.743 (9)O16xiii—Zn36—O16xiv108.498 (7)
O15—Zn14—O35viii107.676 (3)O16xiii—Zn36—O17xii107.6348 (13)
O15—Zn14—O35ix107.676 (3)O16xiii—Zn36—O39110.734 (5)
O34vii—Zn14—O35viii110.232 (4)O16xiv—Zn36—O17xii107.6348 (13)
O34vii—Zn14—O35ix110.232 (4)O16xiv—Zn36—O39110.734 (5)
O35viii—Zn14—O35ix104.661 (7)O17xii—Zn36—O39111.470 (6)
O16—Zn15—O35vii116.604 (9)O17x—Zn37—O17xi103.734 (8)
O16—Zn15—O36ii107.324 (3)O17x—Zn37—O18xii106.4653 (12)
O16—Zn15—O36iii107.324 (3)O17x—Zn37—O40112.143 (5)
O35vii—Zn15—O36ii110.338 (4)O17xi—Zn37—O18xii106.4653 (12)
O35vii—Zn15—O36iii110.338 (4)O17xi—Zn37—O40112.143 (5)
O36ii—Zn15—O36iii104.129 (7)O18xii—Zn37—O40115.058 (5)
O17—Zn16—O36vii116.643 (9)O18xiii—Zn38—O18xiv98.425 (8)
O17—Zn16—O37viii107.068 (3)O18xiii—Zn38—O19xii106.1522 (14)
O17—Zn16—O37ix107.068 (3)O18xiii—Zn38—O41112.748 (6)
O36vii—Zn16—O37viii110.711 (4)O18xiv—Zn38—O19xii106.1522 (14)
O36vii—Zn16—O37ix110.711 (4)O18xiv—Zn38—O41112.748 (6)
O37viii—Zn16—O37ix103.780 (7)O19xii—Zn38—O41118.502 (5)
O18—Zn17—O37vii115.559 (9)O19x—Zn39—O19xi93.644 (8)
O18—Zn17—O38ii107.090 (3)O19x—Zn39—O20xii106.4315 (17)
O18—Zn17—O38iii107.090 (3)O19x—Zn39—O42112.620 (6)
O37vii—Zn17—O38ii111.319 (4)O19xi—Zn39—O20xii106.4315 (17)
O37vii—Zn17—O38iii111.319 (4)O19xi—Zn39—O42112.620 (6)
O38ii—Zn17—O38iii103.673 (7)O20xii—Zn39—O42121.382 (5)
O19—Zn18—O38vii113.714 (9)O20x—Zn40—O20xi95.159 (9)
O19—Zn18—O39viii107.374 (3)O20x—Zn40—O20xvi84.798 (9)
O19—Zn18—O39ix107.374 (3)O20x—Zn40—O20xvii177.7910 (3)
O38vii—Zn18—O39viii112.000 (4)O20x—Zn40—O21xii88.8955 (1)
O38vii—Zn18—O39ix112.000 (4)O20xi—Zn40—O20xvi177.7910 (3)
O39viii—Zn18—O39ix103.755 (7)O20xi—Zn40—O20xvii84.798 (9)
O20—Zn19—O39vii111.998 (9)O20xi—Zn40—O21xii88.8955 (1)
O20—Zn19—O40viii107.725 (3)O20xvi—Zn40—O20xvii95.159 (9)
O20—Zn19—O40ix107.725 (3)O20xvi—Zn40—O21xii88.8955 (1)
O39vii—Zn19—O40viii112.500 (4)O20xvii—Zn40—O21xii88.8955 (1)
O39vii—Zn19—O40ix112.500 (4)O21xii—Zn41—O21xviii164.218 (2)
O40viii—Zn19—O40ix103.924 (7)O21xii—Zn41—O41xix96.2365 (11)
O21—Zn20—O40vii111.167 (9)O21xii—Zn41—O41xx96.2365 (11)
O21—Zn20—O41ii107.933 (3)O21xviii—Zn41—O41xix96.2365 (11)
O21—Zn20—O41iii107.933 (3)O21xviii—Zn41—O41xx96.2365 (11)
O40vii—Zn20—O41ii112.668 (4)O41xix—Zn41—O41xx75.388 (9)
O40vii—Zn20—O41iii112.668 (4)O41vii—Zn42—O41xxi136.620 (7)
O41ii—Zn20—O41iii104.082 (7)O41vii—Zn42—O42viii106.185 (3)
O1x—Zn21—O1xi117.861 (6)O41vii—Zn42—O42ix106.185 (3)
O1x—Zn21—O2xii121.069 (3)O41xxi—Zn42—O42viii106.185 (3)
O1x—Zn21—O2489.085 (4)O41xxi—Zn42—O42ix106.185 (3)
O1xi—Zn21—O2xii121.069 (3)O42viii—Zn42—O42ix82.094 (7)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x, y, z+1/2; (v) x, y1, z; (vi) x, y, z1/2; (vii) x, y+1, z1/2; (viii) x1/2, y+3/2, z1/2; (ix) x+1/2, y+3/2, z1/2; (x) x1/2, y+3/2, z+1/2; (xi) x+1/2, y+3/2, z+1/2; (xii) x, y+1, z+1/2; (xiii) x1/2, y+1/2, z+1/2; (xiv) x+1/2, y+1/2, z+1/2; (xv) x, y, z+1/2; (xvi) x1/2, y+3/2, z+1; (xvii) x+1/2, y+3/2, z+1; (xviii) x+1, y+1, z+1/2; (xix) x+1/2, y+1/2, z; (xx) x+1/2, y+1/2, z+3/2; (xxi) x, y+1, z+1.
 
(m15superspace) top
Crystal data top
Ga0O2.118Zn2.118V = 96.63 (4) Å3
Mr = 172.4Z = 1
Orthorhombic, Cmmm(00γ)0s0†F(000) = 161
q = 0.029412c*‡Dx = 2.962 Mg m3
a = 3.2505 (3) ÅCu Kα radiation
b = 19.725 (5) ÅT = 293 K
c = 1.5071 (4) Åcolourless
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4.

;

Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.12835 parameters
Rwp = 0.1760 restraints
Rexp = 0.0420 constraints
R(F) = 0.067Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.038
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M100.3802 (3)00.01*0.5
M1a00.590 (7)00.01*0.0147
M1b0.50.529 (6)00.01*0.0147
M1c00.838 (4)00.01*0.0294
O100.8610 (10)0.50.02*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(m23superspace) top
Crystal data top
Ga0O2.08Zn2.155V = 96.55 (3) Å3
Mr = 174.2Z = 1
Orthorhombic, Cmmm(00γ)0s0†F(000) = 160
q = 0.020000c*‡Dx = 2.996 Mg m3
a = 3.2540 (3) ÅCu Kα radiation
b = 19.786 (4) ÅT = 293 K
c = 1.4996 (3) Åcolourless
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4.

;

Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.11535 parameters
Rwp = 0.1520 restraints
Rexp = 0.0420 constraints
R(F) = 0.060Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.041
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M100.3802 (2)00.01*0.5
M1a00.115 (7)00.01*0.0147
M1b0.50.046 (7)00.01*0.0147
M1c00.353 (4)00.01*0.0294
O100.8657 (9)0.50.02*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(m28superspace) top
Crystal data top
Ga0O2.067Zn2.067V = 96.47 (2) Å3
Mr = 168.2Z = 1
Orthorhombic, Cmmm(00γ)0s0†F(000) = 157
q = 0.016667c*‡Dx = 2.895 Mg m3
a = 3.2543 (3) ÅCu Kα radiation
b = 19.799 (2) ÅT = 293 K
c = 1.4973 (3) Åcolourless
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4.

;

Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.12332 parameters
Rwp = 0.1650 restraints
Rexp = 0.0420 constraints
R(F) = 0.067Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.041
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: LorentzianPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M100.3828 (3)00.01*0.5
M1a00.068 (8)00.01*0.0083
M1b0.50.050 (8)00.01*0.0083
M1c00.304 (5)00.01*0.0167
O100.8839 (16)0.50.02*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Bond lengths (Å) top
Zn_2_1—O_2_11.9912 (9)Zn_2_1—O_2_11.9710 (4)
Zn_2_1—O_2_11.9710 (11)Zn_2_1—O_2_11.9710 (11)
(m33superspace) top
Crystal data top
Ga0O2.057Zn2.057V = 96.06 (2) Å3
Mr = 167.4Z = 1
Orthorhombic, Cmmm(00γ)0s0†F(000) = 156
q = 0.014286c*‡Dx = 2.894 Mg m3
a = 3.2514 (2) ÅCu Kα radiation
b = 19.797 (2) ÅT = 293 K
c = 1.4924 (2) Åcolourless
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4.

;

Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.10432 parameters
Rwp = 0.1380 restraints
Rexp = 0.0390 constraints
R(F) = 0.074Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.047
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: LorentzianPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M100.3832 (3)00.01*0.5
M1a01.018 (9)00.01*0.0071
M1b0.50.892 (8)00.01*0.0071
M1c00.254 (5)00.01*0.0143
O100.8809 (16)0.50.02*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
(m38superspace) top
Crystal data top
Ga0O2.05Zn2.05V = 96.08 (2) Å3
Mr = 166.8Z = 1
Orthorhombic, Cmmm(00γ)0s0†F(000) = 156
q = 0.012500c*‡Dx = 2.883 Mg m3
a = 3.2515 (2) ÅCu Kα radiation
b = 19.809 (2) ÅT = 293 K
c = 1.4917 (2) Åcolourless
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, x3, x4+1/2; (3) −x1, x2, −x3, −x4+1/2; (4) x1, −x2, −x3, −x4; (5) −x1, −x2, −x3, −x4; (6) x1, x2, −x3, −x4+1/2; (7) x1, −x2, x3, x4+1/2; (8) −x1, x2, x3, x4; (9) x1+1/2, x2+1/2, x3, x4; (10) −x1+1/2, −x2+1/2, x3, x4+1/2; (11) −x1+1/2, x2+1/2, −x3, −x4+1/2; (12) x1+1/2, −x2+1/2, −x3, −x4; (13) −x1+1/2, −x2+1/2, −x3, −x4; (14) x1+1/2, x2+1/2, −x3, −x4+1/2; (15) x1+1/2, −x2+1/2, x3, x4+1/2; (16) −x1+1/2, x2+1/2, x3, x4.

;

Data collection top
PANalytical Xpert PRO MPD
diffractometer
2θmin = 20.028°, 2θmax = 99.984°, 2θstep = 0.036°
Refinement top
Rp = 0.10928 parameters
Rwp = 0.1470 restraints
Rexp = 0.0420 constraints
R(F) = 0.072Weighting scheme based on measured s.u.'s
3249 data points(Δ/σ)max = 0.041
Excluded region(s): from 3.033 to 20.000, from 100 to 120.084Background function: 15 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: March & Dollase
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M100.3828 (3)00.01*0.5
M1a00.969 (11)00.01*0.0062
M1b0.50.832 (9)00.01*0.0062
M1c00.204 (6)00.01*0.0125
O100.8849 (14)0.50.02*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
???????
Bond lengths (Å) top
AverageMinimumMaximum
M1c—O11.61 (5)1.61 (5)1.61 (5)
M1c—O11.61 (5)1.61 (5)1.61 (5)
M1c—O12.48 (10)2.48 (10)2.48 (10)
M1c—O12.48 (10)2.48 (10)2.48 (10)
 

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