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The title compound, Ba[Cr2(C6H6NO6)2(OH)2]·6H2O, is contains two discrete Cr(nta)OH units (nta3− is nitrilo­tri­acetate) in the asymmetric unit, each generating a centrosymmetric dimer with two hydroxo bridges. The ten-coordinate Ba2+ cation provides a link between dimeric units. Each CrIII ion is in a distorted octa­hedral environment and coordinated by two bridging hydroxo O atoms, plus an N atom and three carboxyl­ate O atoms of the nta3− ligand. The important geometrical parameters are Cr—N = 2.0716 (19) and 2.0779 (19) Å, Cr—O = 1.9421 (17)–1.9900 (17) Å, and O—Cr—O = 162.85 (7)–176.90 (7)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806044631/sj2140sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806044631/sj2140Isup2.hkl
Contains datablock I

CCDC reference: 630465

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.024
  • wR factor = 0.055
  • Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.66 Ratio PLAT354_ALERT_3_C Short O-H Bond (0.82A) O13 - H13 ... 0.70 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.24 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker, 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Barium di-µ-hydroxo-bis[(nitrilotriacetato)chromium(III)] trihydrate top
Crystal data top
Ba[Cr2(C6H6NO6)2(OH)2]·3H2OZ = 2
Mr = 759.69F(000) = 752
Triclinic, P1Dx = 2.149 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.0363 (13) ÅCell parameters from 9163 reflections
b = 11.0609 (14) Åθ = 3.0–28.2°
c = 11.6223 (14) ŵ = 2.67 mm1
α = 66.513 (5)°T = 100 K
β = 65.039 (6)°Plate, purple
γ = 75.568 (6)°0.39 × 0.14 × 0.07 mm
V = 1174.1 (3) Å3
Data collection top
Bruker X8 APEXII 4K KappaCCD area-detector
diffractometer
5805 independent reflections
Graphite monochromator5427 reflections with I > 2σ(I)
Detector resolution: 512 pixels mm-1Rint = 0.038
ω and φ scansθmax = 28.3°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 1414
Tmin = 0.423, Tmax = 0.835k = 1414
22175 measured reflectionsl = 1515
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.024 w = 1/[σ2(Fo2) + (0.0217P)2 + 1.0555P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.055(Δ/σ)max = 0.001
S = 1.02Δρmax = 0.57 e Å3
5805 reflectionsΔρmin = 0.71 e Å3
376 parameters
Special details top

Experimental. The intensity data were collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 3 s/frame. A total of 1865 frames were collected with a frame width of 0.5° covering up to θ = 28.28° with 99.6% completeness accomplished. IR, ν(CO) 1624 cm-1; UV–Vis (H2O): λmax 565.1, 410.2 nm.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr10.39768 (4)0.41219 (3)0.06738 (4)0.00630 (8)
Cr20.43740 (4)0.11764 (4)0.46676 (4)0.00674 (8)
C10.3928 (2)0.1308 (2)0.0555 (2)0.0087 (4)
H1A0.4130.11290.1520.01*
H1B0.3570.04630.03710.01*
C20.5214 (2)0.1852 (2)0.0248 (2)0.0088 (4)
C30.2057 (2)0.2099 (2)0.1631 (2)0.0089 (4)
H3A0.23950.13940.17050.011*
H3B0.11190.18060.16780.011*
C40.2079 (2)0.3354 (2)0.2804 (2)0.0089 (4)
C50.2041 (2)0.2296 (2)0.0411 (2)0.0084 (4)
H5A0.11650.17830.01040.01*
H5B0.2480.1860.13930.01*
C60.1806 (2)0.3689 (2)0.0144 (2)0.0083 (4)
C70.2152 (2)0.1084 (2)0.5371 (2)0.0101 (5)
H7A0.22820.02640.61650.012*
H7B0.1510.15790.53590.012*
C80.1595 (2)0.0734 (2)0.4086 (2)0.0094 (5)
C90.4433 (2)0.1786 (2)0.6849 (2)0.0082 (4)
H9A0.43230.2470.71360.01*
H9B0.42580.09050.74790.01*
C100.5867 (2)0.1955 (2)0.6886 (2)0.0085 (4)
C110.3269 (3)0.3335 (2)0.4619 (2)0.0114 (5)
H11A0.23040.34580.42640.014*
H11B0.37640.38910.51970.014*
C120.3747 (2)0.3807 (2)0.3447 (2)0.0093 (5)
N10.28964 (19)0.22781 (18)0.02894 (19)0.0067 (4)
N20.34616 (19)0.19114 (18)0.54619 (18)0.0071 (4)
O10.61470 (17)0.11670 (17)0.07673 (18)0.0137 (4)
O20.52607 (16)0.30753 (15)0.05513 (16)0.0086 (3)
O30.12844 (17)0.33885 (17)0.39557 (16)0.0125 (4)
O40.29306 (16)0.43220 (16)0.25546 (16)0.0094 (3)
O50.10158 (16)0.38685 (16)0.05482 (17)0.0099 (3)
O60.25133 (16)0.46532 (15)0.04604 (16)0.0079 (3)
O70.03701 (17)0.05735 (17)0.34889 (17)0.0136 (4)
O80.24830 (16)0.05872 (16)0.37085 (16)0.0095 (3)
O90.68161 (17)0.20985 (16)0.78951 (17)0.0115 (3)
O100.59987 (16)0.18816 (16)0.58705 (16)0.0093 (3)
O110.36934 (18)0.49713 (16)0.27247 (17)0.0145 (4)
O120.41670 (17)0.29344 (16)0.32616 (16)0.0093 (3)
O130.48687 (17)0.59203 (16)0.11739 (16)0.0076 (3)
O140.46761 (17)0.05648 (16)0.60629 (16)0.0081 (3)
Ba0.196707 (13)0.656708 (12)0.036813 (13)0.00595 (4)
O150.0751 (2)0.5625 (2)0.2259 (2)0.0202 (4)
O160.10151 (19)0.89887 (18)0.0711 (2)0.0138 (4)
O170.07781 (19)0.70074 (18)0.24391 (18)0.0133 (4)
O180.10769 (19)0.91428 (19)0.17540 (19)0.0145 (4)
O190.27699 (19)0.74168 (18)0.34360 (19)0.0126 (4)
O200.1373 (2)0.62050 (19)0.53863 (19)0.0161 (4)
H15A0.029 (3)0.494 (3)0.241 (3)0.024*
H15B0.102 (3)0.579 (3)0.290 (3)0.024*
H16A0.051 (3)0.922 (3)0.143 (3)0.024*
H16B0.081 (3)0.933 (3)0.035 (3)0.024*
H17A0.041 (3)0.766 (3)0.280 (3)0.024*
H17B0.135 (3)0.708 (3)0.272 (3)0.024*
H18A0.160 (3)0.866 (3)0.198 (3)0.024*
H18B0.145 (3)0.948 (3)0.233 (3)0.024*
H19A0.246 (3)0.713 (3)0.404 (3)0.024*
H19B0.327 (3)0.690 (3)0.278 (3)0.024*
H20A0.064 (3)0.640 (3)0.555 (3)0.024*
H20B0.143 (3)0.547 (3)0.495 (3)0.024*
H130.518 (3)0.609 (3)0.164 (3)0.019*
H140.412 (3)0.105 (3)0.613 (3)0.019*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.00645 (18)0.00598 (17)0.00673 (17)0.00014 (14)0.00322 (14)0.00195 (14)
Cr20.00705 (18)0.00735 (17)0.00653 (17)0.00109 (14)0.00310 (14)0.00211 (14)
C10.0085 (11)0.0071 (10)0.0087 (11)0.0003 (9)0.0034 (9)0.0010 (9)
C20.0105 (11)0.0090 (11)0.0077 (11)0.0019 (9)0.0041 (9)0.0044 (9)
C30.0101 (11)0.0074 (10)0.0087 (11)0.0013 (9)0.0028 (9)0.0043 (9)
C40.0084 (11)0.0103 (11)0.0115 (11)0.0027 (9)0.0051 (9)0.0044 (9)
C50.0111 (11)0.0077 (10)0.0105 (11)0.0009 (9)0.0088 (9)0.0029 (9)
C60.0066 (11)0.0103 (11)0.0065 (10)0.0008 (9)0.0000 (9)0.0048 (9)
C70.0082 (11)0.0132 (11)0.0107 (11)0.0005 (9)0.0049 (9)0.0052 (9)
C80.0103 (12)0.0069 (10)0.0085 (11)0.0018 (9)0.0027 (9)0.0005 (9)
C90.0078 (11)0.0119 (11)0.0059 (10)0.0037 (9)0.0017 (9)0.0032 (9)
C100.0108 (12)0.0033 (10)0.0100 (11)0.0009 (8)0.0035 (9)0.0012 (8)
C110.0174 (13)0.0066 (10)0.0114 (11)0.0045 (9)0.0087 (10)0.0013 (9)
C120.0075 (11)0.0126 (11)0.0066 (10)0.0014 (9)0.0013 (9)0.0028 (9)
N10.0070 (9)0.0069 (9)0.0067 (9)0.0000 (7)0.0032 (7)0.0024 (7)
N20.0073 (9)0.0074 (9)0.0055 (9)0.0010 (7)0.0024 (7)0.0008 (7)
O10.0113 (9)0.0127 (8)0.0175 (9)0.0041 (7)0.0070 (7)0.0017 (7)
O20.0104 (8)0.0083 (8)0.0090 (8)0.0000 (6)0.0058 (7)0.0026 (6)
O30.0121 (9)0.0158 (9)0.0079 (8)0.0013 (7)0.0011 (7)0.0049 (7)
O40.0104 (8)0.0076 (8)0.0085 (8)0.0014 (6)0.0036 (7)0.0022 (6)
O50.0088 (8)0.0109 (8)0.0135 (8)0.0006 (6)0.0060 (7)0.0058 (7)
O60.0070 (8)0.0066 (7)0.0108 (8)0.0005 (6)0.0046 (6)0.0023 (6)
O70.0084 (9)0.0157 (9)0.0146 (9)0.0019 (7)0.0017 (7)0.0054 (7)
O80.0080 (8)0.0116 (8)0.0098 (8)0.0013 (6)0.0025 (7)0.0052 (7)
O90.0102 (8)0.0129 (8)0.0113 (8)0.0018 (7)0.0007 (7)0.0071 (7)
O100.0083 (8)0.0111 (8)0.0097 (8)0.0009 (6)0.0033 (7)0.0049 (6)
O110.0182 (9)0.0090 (8)0.0130 (9)0.0040 (7)0.0076 (7)0.0033 (7)
O120.0111 (8)0.0093 (8)0.0085 (8)0.0012 (6)0.0055 (7)0.0019 (6)
O130.0076 (8)0.0093 (8)0.0064 (8)0.0006 (6)0.0043 (6)0.0021 (6)
O140.0077 (8)0.0081 (8)0.0094 (8)0.0001 (6)0.0046 (7)0.0027 (6)
Ba0.00643 (7)0.00564 (7)0.00633 (7)0.00056 (5)0.00270 (5)0.00216 (5)
O150.0202 (11)0.0275 (11)0.0156 (10)0.0101 (9)0.0105 (8)0.0128 (9)
O160.0148 (10)0.0119 (9)0.0149 (9)0.0052 (7)0.0050 (8)0.0028 (7)
O170.0124 (9)0.0164 (9)0.0126 (9)0.0051 (7)0.0062 (7)0.0024 (7)
O180.0120 (9)0.0172 (9)0.0163 (9)0.0046 (7)0.0021 (8)0.0091 (8)
O190.0130 (9)0.0118 (9)0.0116 (9)0.0021 (7)0.0040 (7)0.0027 (7)
O200.0160 (10)0.0150 (9)0.0141 (9)0.0047 (8)0.0055 (8)0.0001 (7)
Geometric parameters (Å, º) top
Cr1—O41.9421 (17)C9—H9A0.9900
Cr1—O131.9619 (16)C9—H9B0.9900
Cr1—O13i1.9692 (17)C10—O91.236 (3)
Cr1—O21.9708 (17)C10—O101.284 (3)
Cr1—O61.9857 (16)C11—N21.499 (3)
Cr1—N12.0716 (19)C11—C121.520 (3)
Cr1—Cr1i2.9292 (8)C11—H11A0.9900
Cr2—O141.9557 (17)C11—H11B0.9900
Cr2—O101.9581 (17)C12—O111.225 (3)
Cr2—O14ii1.9597 (17)C12—O121.290 (3)
Cr2—O121.9690 (16)O1—Bai3.0719 (17)
Cr2—O81.9900 (17)O2—Bai2.9114 (16)
Cr2—N22.0779 (19)O5—Ba2.8603 (17)
Cr2—Cr2ii2.9271 (8)O5—Baiii2.9770 (17)
C1—N11.495 (3)O6—Ba2.9195 (16)
C1—C21.528 (3)O9—Baiv2.6750 (17)
C1—H1A0.9900O11—Ba2.7686 (17)
C1—H1B0.9900O13—Cr1i1.9692 (17)
C2—O11.224 (3)O13—H130.71 (3)
C2—O21.304 (3)O14—Cr2ii1.9597 (17)
C2—Bai3.379 (2)O14—H140.72 (3)
C3—N11.504 (3)Ba—O9iv2.6750 (17)
C3—C41.513 (3)Ba—O162.7321 (18)
C3—H3A0.9900Ba—O152.7728 (19)
C3—H3B0.9900Ba—O172.8360 (19)
C4—O31.244 (3)Ba—O2i2.9114 (16)
C4—O41.276 (3)Ba—O5iii2.9770 (17)
C5—N11.492 (3)Ba—O1i3.0719 (17)
C5—C61.512 (3)Ba—C2i3.379 (2)
C5—H5A0.9900O15—H15A0.80 (3)
C5—H5B0.9900O15—H15B0.76 (3)
C6—O51.236 (3)O16—H16A0.76 (3)
C6—O61.300 (3)O16—H16B0.79 (3)
C6—Ba3.252 (2)O17—H17A0.79 (3)
C7—N21.492 (3)O17—H17B0.80 (3)
C7—C81.525 (3)O18—H18A0.78 (3)
C7—H7A0.9900O18—H18B0.81 (3)
C7—H7B0.9900O19—H19A0.79 (3)
C8—O71.236 (3)O19—H19B0.82 (3)
C8—O81.295 (3)O20—H20A0.81 (3)
C9—N21.484 (3)O20—H20B0.77 (3)
C9—C101.530 (3)
O4—Cr1—O1391.01 (7)C3—N1—Cr1106.86 (13)
O4—Cr1—O13i174.62 (7)C9—N2—C7115.37 (17)
O13—Cr1—O13i83.66 (7)C9—N2—C11111.07 (18)
O4—Cr1—O293.26 (7)C7—N2—C11111.74 (18)
O13—Cr1—O2101.03 (7)C9—N2—Cr2104.68 (14)
O13i—Cr1—O287.12 (7)C7—N2—Cr2105.42 (14)
O4—Cr1—O692.20 (7)C11—N2—Cr2107.88 (13)
O13—Cr1—O695.11 (7)C2—O1—Bai93.69 (13)
O13i—Cr1—O688.97 (7)C2—O2—Cr1113.66 (14)
O2—Cr1—O6162.85 (7)C2—O2—Bai99.41 (13)
O4—Cr1—N184.85 (7)Cr1—O2—Bai138.00 (7)
O13—Cr1—N1175.21 (8)C4—O4—Cr1116.98 (14)
O13i—Cr1—N1100.51 (7)C6—O5—Ba97.03 (13)
O2—Cr1—N181.64 (7)C6—O5—Baiii131.13 (15)
O6—Cr1—N182.68 (7)Ba—O5—Baiii111.65 (5)
O4—Cr1—Cr1i132.93 (5)C6—O6—Cr1115.51 (14)
O13—Cr1—Cr1i41.92 (5)C6—O6—Ba92.73 (13)
O13i—Cr1—Cr1i41.73 (5)Cr1—O6—Ba141.73 (7)
O2—Cr1—Cr1i95.41 (5)C8—O8—Cr2115.62 (15)
O6—Cr1—Cr1i92.73 (5)C10—O9—Baiv148.92 (15)
N1—Cr1—Cr1i142.19 (6)C10—O10—Cr2114.68 (15)
O14—Cr2—O1087.52 (7)C12—O11—Ba139.58 (16)
O14—Cr2—O14ii83.23 (7)C12—O12—Cr2116.91 (14)
O10—Cr2—O14ii95.28 (7)Cr1—O13—Cr1i96.34 (7)
O14—Cr2—O12176.90 (7)Cr1—O13—H13118 (3)
O10—Cr2—O1290.82 (7)Cr1i—O13—H13118 (3)
O14ii—Cr2—O1294.32 (7)Cr2—O14—Cr2ii96.77 (7)
O14—Cr2—O892.60 (7)Cr2—O14—H14120 (3)
O10—Cr2—O8164.05 (7)Cr2ii—O14—H14107 (3)
O14ii—Cr2—O8100.57 (7)O9iv—Ba—O1669.80 (6)
O12—Cr2—O889.72 (7)O9iv—Ba—O1171.19 (5)
O14—Cr2—N298.19 (7)O16—Ba—O11140.90 (6)
O10—Cr2—N281.71 (7)O9iv—Ba—O1572.00 (6)
O14ii—Cr2—N2176.58 (7)O16—Ba—O1592.89 (6)
O12—Cr2—N284.15 (7)O11—Ba—O1572.52 (6)
O8—Cr2—N282.49 (7)O9iv—Ba—O17140.70 (5)
O14—Cr2—Cr2ii41.67 (5)O16—Ba—O1775.71 (6)
O10—Cr2—Cr2ii91.87 (5)O11—Ba—O17141.41 (6)
O14ii—Cr2—Cr2ii41.56 (5)O15—Ba—O17128.97 (6)
O12—Cr2—Cr2ii135.85 (5)O9iv—Ba—O5136.07 (5)
O8—Cr2—Cr2ii98.81 (5)O16—Ba—O5139.96 (5)
N2—Cr2—Cr2ii139.78 (5)O11—Ba—O572.08 (5)
N1—C1—C2110.52 (17)O15—Ba—O574.66 (6)
N1—C1—H1A109.5O17—Ba—O583.03 (5)
C2—C1—H1A109.5O9iv—Ba—O2i78.29 (5)
N1—C1—H1B109.5O16—Ba—O2i109.21 (5)
C2—C1—H1B109.5O11—Ba—O2i64.69 (5)
H1A—C1—H1B108.1O15—Ba—O2i133.77 (5)
O1—C2—O2123.2 (2)O17—Ba—O2i96.27 (5)
O1—C2—C1120.5 (2)O5—Ba—O2i106.50 (5)
O2—C2—C1116.2 (2)O9iv—Ba—O6140.31 (5)
O1—C2—Bai65.12 (12)O16—Ba—O6140.22 (5)
O2—C2—Bai58.21 (11)O11—Ba—O675.95 (5)
C1—C2—Bai172.15 (16)O15—Ba—O6118.26 (5)
N1—C3—C4112.69 (18)O17—Ba—O665.62 (5)
N1—C3—H3A109.1O5—Ba—O645.35 (4)
C4—C3—H3A109.1O2i—Ba—O667.78 (4)
N1—C3—H3B109.1O9iv—Ba—O5iii116.20 (5)
C4—C3—H3B109.1O16—Ba—O5iii72.36 (5)
H3A—C3—H3B107.8O11—Ba—O5iii124.54 (5)
O3—C4—O4123.5 (2)O15—Ba—O5iii60.74 (5)
O3—C4—C3118.8 (2)O17—Ba—O5iii68.46 (5)
O4—C4—C3117.7 (2)O5—Ba—O5iii68.35 (5)
N1—C5—C6112.08 (17)O2i—Ba—O5iii164.08 (5)
N1—C5—H5A109.2O6—Ba—O5iii100.52 (4)
C6—C5—H5A109.2O9iv—Ba—O1i72.72 (5)
N1—C5—H5B109.2O16—Ba—O1i66.82 (5)
C6—C5—H5B109.2O11—Ba—O1i103.79 (5)
H5A—C5—H5B107.9O15—Ba—O1i143.67 (6)
O5—C6—O6123.0 (2)O17—Ba—O1i76.85 (5)
O5—C6—C5120.0 (2)O5—Ba—O1i139.97 (5)
O6—C6—C5117.0 (2)O2i—Ba—O1i43.54 (4)
O5—C6—Ba60.80 (12)O6—Ba—O1i94.64 (5)
O6—C6—Ba63.73 (12)O5iii—Ba—O1i131.47 (5)
C5—C6—Ba164.26 (16)O9iv—Ba—C6140.87 (5)
N2—C7—C8109.03 (18)O16—Ba—C6149.12 (6)
N2—C7—H7A109.9O11—Ba—C669.70 (6)
C8—C7—H7A109.9O15—Ba—C695.05 (6)
N2—C7—H7B109.9O17—Ba—C676.12 (6)
C8—C7—H7B109.9O5—Ba—C622.17 (5)
H7A—C7—H7B108.3O2i—Ba—C686.19 (5)
O7—C8—O8123.8 (2)O6—Ba—C623.54 (5)
O7—C8—C7120.5 (2)O5iii—Ba—C685.73 (5)
O8—C8—C7115.6 (2)O1i—Ba—C6118.05 (5)
N2—C9—C10109.74 (18)O9iv—Ba—C2i75.09 (5)
N2—C9—H9A109.7O16—Ba—C2i87.60 (6)
C10—C9—H9A109.7O11—Ba—C2i85.03 (5)
N2—C9—H9B109.7O15—Ba—C2i144.64 (6)
C10—C9—H9B109.7O17—Ba—C2i85.37 (5)
H9A—C9—H9B108.2O5—Ba—C2i124.38 (5)
O9—C10—O10124.2 (2)O2i—Ba—C2i22.38 (5)
O9—C10—C9118.9 (2)O6—Ba—C2i80.55 (5)
O10—C10—C9116.8 (2)O5iii—Ba—C2i150.02 (5)
N2—C11—C12113.35 (19)O1i—Ba—C2i21.19 (5)
N2—C11—H11A108.9C6—Ba—C2i102.46 (6)
C12—C11—H11A108.9Ba—O15—H15A126 (2)
N2—C11—H11B108.9Ba—O15—H15B125 (3)
C12—C11—H11B108.9H15A—O15—H15B104 (3)
H11A—C11—H11B107.7Ba—O16—H16A122 (3)
O11—C12—O12123.9 (2)Ba—O16—H16B127 (2)
O11—C12—C11119.0 (2)H16A—O16—H16B101 (3)
O12—C12—C11117.13 (19)Ba—O17—H17A109 (2)
C5—N1—C1113.66 (17)Ba—O17—H17B109 (2)
C5—N1—C3111.45 (18)H17A—O17—H17B110 (3)
C1—N1—C3111.95 (18)H18A—O18—H18B99 (3)
C5—N1—Cr1107.03 (13)H19A—O19—H19B109 (3)
C1—N1—Cr1105.34 (13)H20A—O20—H20B109 (3)
N1—C1—C2—O1174.9 (2)O12—Cr2—O8—C892.42 (16)
N1—C1—C2—O27.1 (3)N2—Cr2—O8—C88.29 (15)
N1—C3—C4—O3170.2 (2)Cr2ii—Cr2—O8—C8131.08 (15)
N1—C3—C4—O410.6 (3)O10—C10—O9—Baiv127.6 (3)
N1—C5—C6—O5173.2 (2)C9—C10—O9—Baiv55.5 (4)
N1—C5—C6—O69.9 (3)O9—C10—O10—Cr2163.92 (18)
N1—C5—C6—Ba98.4 (5)C9—C10—O10—Cr213.1 (2)
N2—C7—C8—O7149.1 (2)O14—Cr2—O10—C1072.98 (16)
N2—C7—C8—O832.7 (3)O14ii—Cr2—O10—C10155.95 (15)
N2—C9—C10—O9168.27 (19)O12—Cr2—O10—C10109.64 (16)
N2—C9—C10—O1014.6 (3)O8—Cr2—O10—C1017.8 (3)
N2—C11—C12—O11176.8 (2)N2—Cr2—O10—C1025.68 (15)
N2—C11—C12—O124.4 (3)Cr2ii—Cr2—O10—C10114.43 (15)
C6—C5—N1—C1138.0 (2)O12—C12—O11—Ba86.3 (3)
C6—C5—N1—C394.4 (2)C11—C12—O11—Ba92.4 (3)
C6—C5—N1—Cr122.1 (2)O11—C12—O12—Cr2172.78 (19)
C2—C1—N1—C5144.98 (19)C11—C12—O12—Cr28.5 (3)
C2—C1—N1—C387.7 (2)O10—Cr2—O12—C1274.23 (17)
C2—C1—N1—Cr128.1 (2)O14ii—Cr2—O12—C12169.58 (16)
C4—C3—N1—C5107.2 (2)O8—Cr2—O12—C1289.83 (17)
C4—C3—N1—C1124.3 (2)N2—Cr2—O12—C127.35 (17)
C4—C3—N1—Cr19.4 (2)Cr2ii—Cr2—O12—C12167.76 (13)
O4—Cr1—N1—C5114.03 (15)O4—Cr1—O13—Cr1i179.31 (8)
O13i—Cr1—N1—C566.44 (15)O13i—Cr1—O13—Cr1i0.0
O2—Cr1—N1—C5151.91 (15)O2—Cr1—O13—Cr1i85.80 (8)
O6—Cr1—N1—C521.13 (14)O6—Cr1—O13—Cr1i88.39 (7)
Cr1i—Cr1—N1—C563.85 (17)O10—Cr2—O14—Cr2ii95.62 (7)
O4—Cr1—N1—C1124.70 (14)O14ii—Cr2—O14—Cr2ii0.0
O13i—Cr1—N1—C154.84 (14)O8—Cr2—O14—Cr2ii100.35 (8)
O2—Cr1—N1—C130.63 (13)N2—Cr2—O14—Cr2ii176.87 (8)
O6—Cr1—N1—C1142.41 (14)C12—O11—Ba—O9iv142.3 (2)
Cr1i—Cr1—N1—C157.42 (17)C12—O11—Ba—O16138.2 (2)
O4—Cr1—N1—C35.48 (14)C12—O11—Ba—O1565.9 (2)
O13i—Cr1—N1—C3174.06 (14)C12—O11—Ba—O1765.6 (3)
O2—Cr1—N1—C388.59 (14)C12—O11—Ba—O513.2 (2)
O6—Cr1—N1—C398.37 (14)C12—O11—Ba—O2i132.1 (3)
Cr1i—Cr1—N1—C3176.64 (10)C12—O11—Ba—O660.3 (2)
C10—C9—N2—C7147.12 (19)C12—O11—Ba—O5iii32.9 (3)
C10—C9—N2—C1184.4 (2)C12—O11—Ba—O1i151.7 (2)
C10—C9—N2—Cr231.7 (2)C12—O11—Ba—C636.5 (2)
C8—C7—N2—C9150.67 (19)C12—O11—Ba—C2i141.8 (2)
C8—C7—N2—C1181.2 (2)C6—O5—Ba—O9iv114.54 (14)
C8—C7—N2—Cr235.7 (2)Baiii—O5—Ba—O9iv105.82 (7)
C12—C11—N2—C9115.6 (2)C6—O5—Ba—O16127.95 (14)
C12—C11—N2—C7114.0 (2)Baiii—O5—Ba—O1611.69 (10)
C12—C11—N2—Cr21.4 (2)C6—O5—Ba—O1180.05 (14)
O14—Cr2—N2—C955.31 (14)Baiii—O5—Ba—O11140.31 (7)
O10—Cr2—N2—C930.95 (13)C6—O5—Ba—O15156.24 (15)
O12—Cr2—N2—C9122.64 (14)Baiii—O5—Ba—O1564.12 (6)
O8—Cr2—N2—C9146.87 (14)C6—O5—Ba—O1770.09 (14)
Cr2ii—Cr2—N2—C952.09 (17)Baiii—O5—Ba—O1769.55 (6)
O14—Cr2—N2—C766.82 (14)C6—O5—Ba—O2i24.41 (14)
O10—Cr2—N2—C7153.08 (14)Baiii—O5—Ba—O2i164.05 (5)
O12—Cr2—N2—C7115.23 (14)C6—O5—Ba—O67.71 (13)
O8—Cr2—N2—C724.74 (13)Baiii—O5—Ba—O6131.93 (9)
Cr2ii—Cr2—N2—C770.04 (16)C6—O5—Ba—O5iii139.64 (16)
O14—Cr2—N2—C11173.67 (14)Baiii—O5—Ba—O5iii0.0
O10—Cr2—N2—C1187.41 (15)C6—O5—Ba—O1i10.21 (17)
O12—Cr2—N2—C114.28 (15)Baiii—O5—Ba—O1i129.43 (6)
O8—Cr2—N2—C1194.77 (15)Baiii—O5—Ba—C6139.64 (16)
Cr2ii—Cr2—N2—C11170.45 (11)C6—O5—Ba—C2i9.41 (16)
O2—C2—O1—Bai4.0 (2)Baiii—O5—Ba—C2i149.05 (6)
C1—C2—O1—Bai173.85 (19)C6—O6—Ba—O9iv105.98 (14)
O1—C2—O2—Cr1157.83 (19)Cr1—O6—Ba—O9iv33.18 (15)
C1—C2—O2—Cr120.2 (2)C6—O6—Ba—O16126.98 (13)
Bai—C2—O2—Cr1153.51 (14)Cr1—O6—Ba—O1693.86 (13)
O1—C2—O2—Bai4.3 (3)C6—O6—Ba—O1171.26 (13)
C1—C2—O2—Bai173.66 (16)Cr1—O6—Ba—O1167.90 (12)
O4—Cr1—O2—C2113.77 (16)C6—O6—Ba—O1510.34 (14)
O13—Cr1—O2—C2154.57 (15)Cr1—O6—Ba—O15128.82 (11)
O13i—Cr1—O2—C271.61 (16)C6—O6—Ba—O17112.36 (14)
O6—Cr1—O2—C25.4 (3)Cr1—O6—Ba—O17108.47 (12)
N1—Cr1—O2—C229.47 (16)C6—O6—Ba—O57.28 (12)
Cr1i—Cr1—O2—C2112.55 (15)Cr1—O6—Ba—O5146.44 (15)
O4—Cr1—O2—Bai107.35 (11)C6—O6—Ba—O2i139.30 (14)
O13—Cr1—O2—Bai15.69 (12)Cr1—O6—Ba—O2i0.14 (11)
O13i—Cr1—O2—Bai67.27 (11)C6—O6—Ba—O5iii51.97 (13)
O6—Cr1—O2—Bai144.3 (2)Cr1—O6—Ba—O5iii168.87 (11)
N1—Cr1—O2—Bai168.35 (12)C6—O6—Ba—O1i174.34 (13)
Cr1i—Cr1—O2—Bai26.33 (10)Cr1—O6—Ba—O1i35.17 (12)
O3—C4—O4—Cr1175.03 (18)Cr1—O6—Ba—C6139.2 (2)
C3—C4—O4—Cr15.8 (3)C6—O6—Ba—C2i158.46 (13)
O13—Cr1—O4—C4177.64 (17)Cr1—O6—Ba—C2i19.30 (11)
O2—Cr1—O4—C481.25 (17)O5—C6—Ba—O9iv90.44 (15)
O6—Cr1—O4—C482.49 (17)O6—C6—Ba—O9iv103.39 (14)
N1—Cr1—O4—C40.04 (17)C5—C6—Ba—O9iv6.9 (6)
Cr1i—Cr1—O4—C4178.27 (13)O5—C6—Ba—O1681.31 (17)
O6—C6—O5—Ba14.8 (2)O6—C6—Ba—O1684.86 (16)
C5—C6—O5—Ba161.90 (18)C5—C6—Ba—O16178.7 (5)
O6—C6—O5—Baiii112.2 (2)O5—C6—Ba—O1192.21 (14)
C5—C6—O5—Baiii71.1 (3)O6—C6—Ba—O11101.62 (13)
Ba—C6—O5—Baiii126.96 (17)C5—C6—Ba—O115.2 (5)
O5—C6—O6—Cr1167.73 (18)O5—C6—Ba—O1522.96 (14)
C5—C6—O6—Cr19.1 (3)O6—C6—Ba—O15170.87 (13)
Ba—C6—O6—Cr1153.33 (13)C5—C6—Ba—O1574.4 (5)
O5—C6—O6—Ba14.4 (2)O5—C6—Ba—O17105.98 (14)
C5—C6—O6—Ba162.39 (18)O6—C6—Ba—O1760.19 (13)
O4—Cr1—O6—C6102.15 (16)C5—C6—Ba—O17156.6 (6)
O13—Cr1—O6—C6166.64 (16)O6—C6—Ba—O5166.2 (2)
O13i—Cr1—O6—C683.10 (16)C5—C6—Ba—O597.4 (6)
O2—Cr1—O6—C66.3 (3)O5—C6—Ba—O2i156.60 (14)
N1—Cr1—O6—C617.63 (16)O6—C6—Ba—O2i37.23 (13)
Cr1i—Cr1—O6—C6124.68 (15)C5—C6—Ba—O2i59.2 (5)
O4—Cr1—O6—Ba124.21 (12)O5—C6—Ba—O6166.2 (2)
O13—Cr1—O6—Ba33.00 (12)C5—C6—Ba—O696.4 (6)
O13i—Cr1—O6—Ba50.53 (12)O5—C6—Ba—O5iii37.13 (15)
O2—Cr1—O6—Ba127.3 (2)O6—C6—Ba—O5iii129.05 (13)
N1—Cr1—O6—Ba151.27 (13)C5—C6—Ba—O5iii134.5 (5)
Cr1i—Cr1—O6—Ba8.96 (11)O5—C6—Ba—O1i172.57 (12)
O7—C8—O8—Cr2170.76 (18)O6—C6—Ba—O1i6.40 (14)
C7—C8—O8—Cr211.2 (2)C5—C6—Ba—O1i90.0 (5)
O14—Cr2—O8—C889.64 (16)O5—C6—Ba—C2i172.06 (13)
O10—Cr2—O8—C80.4 (3)O6—C6—Ba—C2i21.77 (14)
O14ii—Cr2—O8—C8173.24 (15)C5—C6—Ba—C2i74.7 (5)
Symmetry codes: (i) x1, y+1, z; (ii) x1, y, z+1; (iii) x, y+1, z; (iv) x1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O15—H15A···O17iii0.80 (3)2.18 (3)2.955 (3)164 (3)
O15—H15B···O20v0.76 (3)2.08 (4)2.822 (3)169 (3)
O16—H16A···O7iii0.76 (3)2.11 (3)2.820 (3)155 (3)
O16—H16B···O18vi0.79 (3)2.56 (3)3.015 (3)119 (3)
O16—H16B···O180.79 (3)2.26 (3)2.909 (3)140 (3)
O16—H16B···O18vi0.79 (3)2.56 (3)3.015 (3)119 (3)
O17—H17A···O7iii0.79 (3)2.05 (3)2.835 (3)172 (3)
O17—H17B···O190.80 (3)1.96 (3)2.759 (3)175 (3)
O18—H18A···O9iv0.78 (3)2.05 (4)2.793 (3)161 (3)
O18—H18B···O8vii0.81 (3)2.16 (4)2.967 (3)174 (3)
O19—H19A···O200.79 (3)2.00 (4)2.784 (3)168 (3)
O19—H19B···O130.82 (3)2.08 (4)2.884 (3)168 (3)
O20—H20A···O3viii0.81 (3)2.00 (3)2.807 (3)171 (3)
O20—H20B···O30.77 (3)2.12 (3)2.887 (3)172 (3)
O20—H20B···O40.77 (3)2.54 (3)3.110 (3)132 (3)
O13—H13···O12i0.71 (3)2.09 (3)2.772 (2)163 (3)
O14—H14···O19ix0.72 (3)2.01 (3)2.721 (2)171 (4)
Symmetry codes: (i) x1, y+1, z; (iii) x, y+1, z; (iv) x1, y+1, z+1; (v) x, y, z+1; (vi) x, y+2, z; (vii) x, y+1, z; (viii) x, y+1, z1; (ix) x, y1, z+1.
Distance of Cr and N from CCOO planes (Å) top
CCOO PlaneCr distanceN distance
C1/C2/O1/O2-0.060 (5)-0.192 (6)
C3/C4/O3/O4-0.354 (5)0.188 (6)
C7/C8/O6/O70.010 (5)-0.095 (6)
C9/C10/O8/O90.011 (5)-0.495 (6)
 

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