Poly[triaqua­octa-μ-cyano-dicopper(II)molybdate(IV) monohydrate]

Zhang, Y.; Hozumi, T.; Hashimoto, K.; Ohkoshi, S.

doi:10.1107/S1600536806056194

Poly[triaquaocta-μ-cyano-dicopper(II)molybdate(IV) monohydrate]

Y. Zhang, T. Hozumi, K. Hashimoto and S. Ohkoshi

The structure of the title compound, Cu₂[Mo(CN)₈]·4H₂O, contains Mo^IV ions in a distorted square-antiprismatic geometry (site symmetry 1) linked through CN ligands to four Jahn–Teller-distorted octahedral Cu^II ions (site symmetry 2) and four trigonal–bipyramidal Cu^II ions (site symmetry 1).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806056194/bc3026sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806056194/bc3026Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (N-C) = 0.004 Å
H-atom completeness 1%
R factor = 0.037
wR factor = 0.099
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O4

Author Response: ... see _publ_section_exptl_refinement


Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.67
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O4      ..       2.76 Ang.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.559     0.705
            Tmin(prime) and Tmax expected:      0.697     0.705
            RR(prime) =      0.801
            Please check that your absorption correction is appropriate.
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight           503.23
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           Cu       63.55    2.00  127.09
           Mo       95.94    1.00   95.94
           C        12.01    8.00   96.09
           N        14.01    8.00  112.06
           H         1.01    0.00    0.00
           O        16.00    4.00   64.00
           Calculated formula weight              495.17
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      3.410
            Test value =      3.150
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     503.23
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.79
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       3.41 e/A   
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.10 prola
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O4      ..       2.87 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5
            N2  -CU2 -N7  -C7     -6.00  4.00   1.555   1.555   8.446   8.446
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6
            N7  -CU2 -N2  -C2    -96.00  3.00   8.446   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7
            N2  -CU2 -N7  -C7     -6.00  4.00   7.556   1.555   2.545   2.545
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8
            N7  -CU2 -N2  -C2    -96.00  3.00   2.545   1.555   7.556   7.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17
            N3  -CU3 -N5  -C5    108.00  2.00   1.555   1.555   8.456   8.456
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18
            N5  -CU3 -N3  -C3    -24.00  2.00   8.456   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         19
            N3  -CU3 -N5  -C5    108.00  2.00   7.556   1.555   2.555   2.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20
            N5  -CU3 -N3  -C3    -24.00  2.00   2.555   1.555   7.556   7.556
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         26
            O1  -CU1 -N4  -C4    -42.40  1.90   1.555   1.555   2.545   2.545
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         27
            O1  -CU1 -N8  -C8     36.30  1.30   1.555   1.555   5.656   5.656
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         29
            N1  -CU1 -N4  -C4     48.50  1.90   1.555   1.555   2.545   2.545
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         36
            N8  -CU1 -N4  -C4    145.20  1.90   5.656   1.555   2.545   2.545
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38
            N6  -CU1 -N4  -C4   -119.10  1.90   3.554   1.555   2.545   2.545
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         41
            CU1 -N4  -C4  -MO     45.00  5.00   2.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         42
            CU1 -N8  -C8  -MO     20.00  3.00   5.656   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         43
            CU1 -N6  -C6  -MO    -85.00  4.00   3.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         44
            CU3 -N5  -C5  -MO    -38.00  5.00   2.545   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         45
            CU2 -N7  -C7  -MO     14.00 11.00   2.555   1.555   1.555   1.555

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C8 H8 Cu2 Mo1 N8 O4
            Atom count from the _atom_site data:  C8 Cu2 Mo1 N8 O4
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C8 H8 Cu2 Mo N8 O4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         64.00     64.00    0.00
           H         64.00      0.00   64.00
           Cu        16.00     16.00    0.00
           Mo         8.00      8.00    0.00
           N         64.00     64.00    0.00
           O         32.00     32.00    0.00
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   FI
            From the CIF: _chemical_formula_sum:C8 H8 Cu2 Mo1 N8 O4

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  32 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  18 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and VICS-II (Reference?); software used to prepare material for publication: CrystalStructure.

poly[triaquaocta-µ-cyano-dicopper(II)molybdate(IV) monohydrate] top

Crystal data top

Cu₂[Mo(CN)₈]·4H₂O	F(000) = 1952.00
M_r = 503.23	D_x = 2.126 Mg m⁻³ D_m = 2.14 (9) Mg m⁻³ D_m measured by flotation in toluene and tetrabromoethane
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71075 Å
Hall symbol: -P 2n 2ab	Cell parameters from 24924 reflections
a = 11.868 (3) Å	θ = 3.2–27.5°
b = 14.931 (3) Å	µ = 3.50 mm⁻¹
c = 17.741 (4) Å	T = 90 K
V = 3143.7 (13) Å³	Cubic, purple
Z = 8	0.10 × 0.10 × 0.10 mm

Data collection top

Rigaku R-AXIS RAPID diffractometer	2906 reflections with I > 2σ(I)
Detector resolution: 10.00 pixels mm^-1	R_int = 0.038
ω scans	θ_max = 27.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −15→15
T_min = 0.559, T_max = 0.705	k = −19→18
28148 measured reflections	l = −23→21
3605 independent reflections

Refinement top

Refinement on F²	H-atom parameters not refined
R[F² > 2σ(F²)] = 0.037	w = 1/[0.0008F_o² + σ(F_o²)]/(4F_o²)
wR(F²) = 0.099	(Δ/σ)_max < 0.001
S = 1.01	Δρ_max = 3.41 e Å⁻³
3605 reflections	Δρ_min = −0.73 e Å⁻³
209 parameters

Special details top

Refinement. Refinement using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Mo	0.29045 (3)	0.11916 (2)	0.63722 (2)	0.00419 (8)
Cu1	0.29040 (4)	−0.13933 (3)	0.43014 (2)	0.00835 (11)
Cu2	0.0000	−0.10334 (4)	0.7500	0.00760 (15)
Cu3	0.0000	0.34278 (4)	0.7500	0.00724 (15)
O1	0.1220 (2)	−0.1573 (2)	0.40914 (17)	0.0235 (8)
O2	−0.1556 (3)	−0.0884 (2)	0.65069 (17)	0.0292 (9)
O3	0.1269 (3)	0.3392 (2)	0.86412 (18)	0.0309 (9)
O4	0.0071 (2)	−0.0876 (2)	0.53070 (18)	0.0271 (8)
N1	0.2588 (2)	−0.01934 (19)	0.49310 (18)	0.0108 (8)
N2	0.0816 (2)	−0.01159 (19)	0.69120 (18)	0.0112 (7)
N3	0.0903 (2)	0.25040 (19)	0.70009 (19)	0.0135 (8)
N4	0.2240 (2)	0.2611 (2)	0.50229 (19)	0.0128 (8)
N5	0.4202 (2)	−0.06399 (19)	0.69443 (18)	0.0099 (7)
N6	0.3013 (2)	0.1102 (2)	0.82185 (19)	0.0140 (8)
N7	0.4196 (2)	0.3023 (2)	0.69456 (18)	0.0126 (8)
N8	0.5437 (2)	0.1316 (2)	0.56187 (18)	0.0109 (7)
C1	0.2674 (3)	0.0310 (2)	0.5416 (2)	0.0083 (8)
C2	0.1510 (3)	0.0342 (2)	0.6680 (2)	0.0089 (8)
C3	0.1571 (3)	0.2037 (2)	0.6762 (2)	0.0094 (8)
C4	0.2457 (3)	0.2090 (2)	0.5468 (2)	0.0089 (8)
C5	0.3766 (3)	−0.0009 (2)	0.6714 (2)	0.0093 (8)
C6	0.3024 (3)	0.1138 (2)	0.7581 (2)	0.0110 (9)
C7	0.3748 (3)	0.2392 (2)	0.6733 (2)	0.0096 (8)
C8	0.4539 (3)	0.1258 (2)	0.5846 (2)	0.0093 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo	0.00335 (18)	0.00464 (17)	0.00458 (17)	0.00010 (11)	0.00070 (11)	−0.00005 (10)
Cu1	0.0063 (2)	0.0121 (2)	0.0066 (2)	−0.00105 (17)	0.00090 (18)	0.00124 (16)
Cu2	0.0069 (3)	0.0061 (2)	0.0098 (3)	0.0000	0.0043 (2)	0.0000
Cu3	0.0057 (3)	0.0049 (2)	0.0111 (3)	0.0000	0.0042 (2)	0.0000
O1	0.0061 (15)	0.0466 (18)	0.0178 (15)	−0.0013 (13)	−0.0042 (12)	0.0031 (13)
O2	0.0234 (19)	0.0428 (18)	0.0215 (16)	0.0063 (16)	−0.0017 (14)	0.0054 (14)
O3	0.0215 (19)	0.0464 (19)	0.0249 (17)	0.0098 (16)	−0.0023 (14)	0.0105 (14)
O4	0.0219 (18)	0.0360 (16)	0.0235 (17)	−0.0046 (15)	0.0023 (14)	−0.0060 (14)
N1	0.0084 (17)	0.0134 (15)	0.0105 (15)	0.0024 (12)	−0.0002 (13)	0.0001 (12)
N2	0.0112 (17)	0.0077 (13)	0.0149 (16)	−0.0015 (12)	0.0022 (14)	−0.0007 (11)
N3	0.0120 (18)	0.0089 (13)	0.0195 (17)	0.0002 (13)	0.0054 (15)	0.0013 (12)
N4	0.0117 (19)	0.0147 (15)	0.0120 (15)	0.0043 (12)	0.0008 (14)	0.0003 (12)
N5	0.0082 (16)	0.0110 (14)	0.0106 (15)	−0.0003 (12)	0.0007 (13)	0.0004 (11)
N6	0.0147 (19)	0.0186 (16)	0.0086 (17)	0.0006 (13)	−0.0026 (14)	−0.0007 (12)
N7	0.0127 (18)	0.0130 (15)	0.0120 (15)	−0.0006 (13)	−0.0033 (14)	−0.0007 (12)
N8	0.0077 (17)	0.0125 (14)	0.0126 (15)	−0.0001 (12)	0.0015 (13)	0.0001 (12)
C1	0.0073 (18)	0.0101 (16)	0.0076 (17)	0.0008 (13)	−0.0003 (14)	0.0012 (13)
C2	0.010 (2)	0.0074 (15)	0.0095 (17)	0.0049 (14)	−0.0016 (15)	−0.0015 (13)
C3	0.010 (2)	0.0063 (15)	0.0120 (17)	−0.0014 (14)	0.0021 (15)	0.0010 (13)
C4	0.0056 (18)	0.0121 (16)	0.0090 (17)	0.0000 (14)	−0.0003 (14)	−0.0021 (14)
C5	0.0072 (18)	0.0122 (16)	0.0084 (16)	−0.0029 (14)	0.0016 (15)	−0.0014 (13)
C6	0.0073 (19)	0.0130 (17)	0.013 (2)	−0.0001 (13)	−0.0010 (15)	−0.0006 (13)
C7	0.0070 (18)	0.0123 (16)	0.0097 (17)	0.0049 (14)	0.0023 (15)	0.0009 (13)
C8	0.012 (2)	0.0091 (16)	0.0073 (16)	0.0001 (14)	0.0005 (15)	0.0023 (13)

Geometric parameters (Å, º) top

Mo—C1	2.165 (3)	Cu2—N7ⁱ	1.966 (3)
Mo—C2	2.155 (3)	Cu2—N7^v	1.966 (3)
Mo—C3	2.139 (3)	Cu3—N3	1.958 (3)
Mo—C4	2.158 (3)	Cu3—N3^iv	1.958 (3)
Mo—C5	2.151 (3)	Cu3—N5^vi	1.951 (3)
Mo—C6	2.152 (4)	Cu3—N5^vii	1.951 (3)
Mo—C7	2.150 (3)	N1—C1	1.147 (4)
Mo—C8	2.155 (4)	N2—C2	1.147 (4)
Cu1—O1	2.051 (3)	N3—C3	1.138 (4)
Cu1—N1	2.144 (2)	N4—C4	1.137 (4)
Cu1—N4ⁱ	1.970 (3)	N5—C5	1.150 (4)
Cu1—N6ⁱⁱ	1.974 (3)	N6—C6	1.131 (5)
Cu1—N8ⁱⁱⁱ	1.977 (3)	N7—C7	1.146 (4)
Cu2—N2	1.976 (3)	N8—C8	1.143 (5)
Cu2—N2^iv	1.976 (3)

Cu2···O2	2.562 (3)	O1···N3^viii	3.469 (4)
Cu2···O2^iv	2.562 (3)	N1···O2^viii	3.255 (4)
Cu3···O3	2.524 (3)	N1···O4	3.225 (4)
Cu3···O3^iv	2.524 (3)	N1···O4^viii	3.562 (4)
O2···Cu2	2.562 (3)	N2···O2	3.124 (4)
O2···O4	2.875 (4)	N2···O2^iv	3.155 (4)
O2···O3^v	2.810 (5)	N2···O4	3.190 (4)
O2···N1^viii	3.255 (4)	N3···O3	3.227 (4)
O2···N2	3.124 (4)	N3···O3^iv	3.114 (4)
O2···N2^iv	3.155 (4)	N3···O1^viii	3.469 (4)
O2···N6^iv	3.466 (4)	N4···O3^xii	3.374 (4)
O2···N7ⁱ	3.334 (4)	N4···N8^xiii	2.905 (4)
O2···N7^v	3.317 (4)	N8···N4^xiv	2.905 (4)
O4···O2	2.875 (4)	N8···N6^xv	2.783 (4)
O4···O4^viii	2.839 (4)	N6···O2^iv	3.466 (4)
O4···O1	2.755 (4)	N6···N8^xv	2.783 (4)
O4···N1	3.225 (4)	N6···C8^xv	3.354 (5)
O4···N1^viii	3.562 (4)	N5···O3ⁱ	3.386 (4)
O4···N2	3.190 (4)	N5···O3^xvi	3.030 (4)
O4···N7ⁱ	3.451 (4)	N5···N5^xv	2.734 (4)
O4···C2	3.486 (4)	N5···C5^xv	3.517 (4)
O4···C1	3.565 (5)	N7···O2^vi	3.334 (4)
O3···Cu3	2.524 (3)	N7···O2^ix	3.317 (4)
O3···O2^ix	2.810 (5)	N7···O4^vi	3.451 (4)
O3···O1^x	2.832 (4)	N7···N7^xv	2.740 (4)
O3···N3	3.227 (4)	N7···C7^xv	3.513 (5)
O3···N3^iv	3.114 (4)	C2···O4	3.486 (4)
O3···N4^xi	3.374 (4)	C5···N5^xv	3.517 (4)
O3···N5^vi	3.386 (4)	C8···N6^xv	3.354 (5)
O3···N5^vii	3.030 (4)	C7···N7^xv	3.513 (5)
O1···O4	2.755 (4)	C1···O4	3.565 (5)
O1···O3ⁱⁱ	2.832 (4)

C2—Mo—C5	78.65 (14)	N7ⁱ—Cu2—N7^v	88.38 (13)
C2—Mo—C8	145.86 (12)	N3—Cu3—N3^iv	90.43 (13)
C2—Mo—C4	111.41 (14)	N3—Cu3—N5^vi	90.50 (12)
C2—Mo—C7	140.62 (13)	N3—Cu3—N5^vii	175.30 (14)
C2—Mo—C3	72.42 (13)	N3^iv—Cu3—N5^vi	175.30 (14)
C2—Mo—C6	77.08 (13)	N3^iv—Cu3—N5^vii	90.50 (13)
C2—Mo—C1	75.11 (13)	N5^vi—Cu3—N5^vii	88.95 (13)
C5—Mo—C8	74.46 (13)	O1—Cu1—N1	91.91 (12)
C5—Mo—C4	147.64 (13)	O1—Cu1—N4ⁱ	86.28 (13)
C5—Mo—C7	112.91 (14)	O1—Cu1—N8ⁱⁱⁱ	172.36 (12)
C5—Mo—C3	138.81 (13)	O1—Cu1—N6ⁱⁱ	85.16 (13)
C5—Mo—C6	69.91 (13)	N1—Cu1—N4ⁱ	106.09 (12)
C5—Mo—C1	76.95 (13)	N1—Cu1—N8ⁱⁱⁱ	95.04 (12)
C8—Mo—C4	82.60 (14)	N1—Cu1—N6ⁱⁱ	109.53 (12)
C8—Mo—C7	70.82 (13)	N4ⁱ—Cu1—N8ⁱⁱⁱ	94.80 (13)
C8—Mo—C3	141.15 (12)	N4ⁱ—Cu1—N6ⁱⁱ	143.56 (13)
C8—Mo—C6	111.98 (14)	N8ⁱⁱⁱ—Cu1—N6ⁱⁱ	89.53 (13)
C8—Mo—C1	78.60 (14)	Cu1—N1—C1	157.3 (3)
C4—Mo—C7	79.49 (13)	Cu2—N2—C2	162.8 (3)
C4—Mo—C3	72.02 (14)	Cu3—N3—C3	168.9 (3)
C4—Mo—C6	141.34 (13)	Cu1^vi—N4—C4	170.6 (3)
C4—Mo—C1	76.37 (13)	Cu1ⁱⁱⁱ—N8—C8	155.2 (3)
C7—Mo—C3	75.90 (14)	Cu1^x—N6—C6	164.3 (3)
C7—Mo—C6	72.78 (13)	Cu3ⁱ—N5—C5	169.3 (3)
C7—Mo—C1	143.02 (14)	Cu2^vi—N7—C7	168.4 (3)
C3—Mo—C6	75.44 (14)	Mo—C1—N1	176.0 (3)
C3—Mo—C1	121.25 (14)	Mo—C2—N2	173.2 (3)
C6—Mo—C1	140.08 (12)	Mo—C3—N3	176.1 (3)
N2—Cu2—N2^iv	92.21 (12)	Mo—C4—N4	175.3 (3)
N2—Cu2—N7ⁱ	89.72 (12)	Mo—C5—N5	175.4 (3)
N2—Cu2—N7^v	177.89 (12)	Mo—C6—N6	175.5 (3)
N2^iv—Cu2—N7ⁱ	177.89 (12)	Mo—C7—N7	178.0 (3)
N2^iv—Cu2—N7^v	89.72 (12)	Mo—C8—N8	174.8 (3)

N2—Cu2—N2^iv—C2^iv	108.1 (9)	N5^vii—Cu3—N5^vi—C5^vi	24.9 (17)
N2^iv—Cu2—N2—C2	108.1 (9)	O1—Cu1—N1—C1	136.1 (7)
N2—Cu2—N7ⁱ—C7ⁱ	149.8 (16)	O1—Cu1—N4ⁱ—C4ⁱ	−42.4 (19)
N7ⁱ—Cu2—N2—C2	−71.0 (9)	O1—Cu1—N8ⁱⁱⁱ—C8ⁱⁱⁱ	36.3 (13)
N2—Cu2—N7^v—C7^v	−6 (4)	O1—Cu1—N6ⁱⁱ—C6ⁱⁱ	−69.5 (12)
N7^v—Cu2—N2—C2	−96 (3)	N1—Cu1—N4ⁱ—C4ⁱ	48.5 (19)
N2^iv—Cu2—N7ⁱ—C7ⁱ	−6 (4)	N4ⁱ—Cu1—N1—C1	49.4 (8)
N7ⁱ—Cu2—N2^iv—C2^iv	−96 (3)	N1—Cu1—N8ⁱⁱⁱ—C8ⁱⁱⁱ	−119.2 (6)
N2^iv—Cu2—N7^v—C7^v	149.8 (16)	N8ⁱⁱⁱ—Cu1—N1—C1	−47.1 (7)
N7^v—Cu2—N2^iv—C2^iv	−71.0 (9)	N1—Cu1—N6ⁱⁱ—C6ⁱⁱ	−159.8 (12)
N7ⁱ—Cu2—N7^v—C7^v	−31.1 (16)	N6ⁱⁱ—Cu1—N1—C1	−138.4 (7)
N7^v—Cu2—N7ⁱ—C7ⁱ	−31.1 (16)	N4ⁱ—Cu1—N8ⁱⁱⁱ—C8ⁱⁱⁱ	134.2 (6)
N3—Cu3—N3^iv—C3^iv	−125.3 (16)	N8ⁱⁱⁱ—Cu1—N4ⁱ—C4ⁱ	145.2 (19)
N3^iv—Cu3—N3—C3	−125.3 (16)	N4ⁱ—Cu1—N6ⁱⁱ—C6ⁱⁱ	7.6 (13)
N3—Cu3—N5^vi—C5^vi	−150.5 (17)	N6ⁱⁱ—Cu1—N4ⁱ—C4ⁱ	−119.1 (19)
N5^vi—Cu3—N3—C3	59.3 (16)	N8ⁱⁱⁱ—Cu1—N6ⁱⁱ—C6ⁱⁱ	105.0 (12)
N3—Cu3—N5^vii—C5^vii	108 (2)	N6ⁱⁱ—Cu1—N8ⁱⁱⁱ—C8ⁱⁱⁱ	−9.6 (6)
N5^vii—Cu3—N3—C3	−24 (2)	Cu1^vi—N4—C4—Mo	45 (5)
N3^iv—Cu3—N5^vi—C5^vi	108 (2)	Cu1ⁱⁱⁱ—N8—C8—Mo	20 (3)
N5^vi—Cu3—N3^iv—C3^iv	−24 (2)	Cu1^x—N6—C6—Mo	−85 (4)
N3^iv—Cu3—N5^vii—C5^vii	−150.5 (17)	Cu3ⁱ—N5—C5—Mo	−38 (5)
N5^vii—Cu3—N3^iv—C3^iv	59.3 (16)	Cu2^vi—N7—C7—Mo	14 (11)
N5^vi—Cu3—N5^vii—C5^vii	24.9 (17)

Symmetry codes: (i) −x+1/2, y−1/2, z; (ii) x, −y, z−1/2; (iii) −x+1, −y, −z+1; (iv) −x, y, −z+3/2; (v) x−1/2, y−1/2, −z+3/2; (vi) −x+1/2, y+1/2, z; (vii) x−1/2, y+1/2, −z+3/2; (viii) −x, −y, −z+1; (ix) x+1/2, y+1/2, −z+3/2; (x) x, −y, z+1/2; (xi) −x+1/2, −y+1/2, z+1/2; (xii) −x+1/2, −y+1/2, z−1/2; (xiii) x−1/2, −y+1/2, −z+1; (xiv) x+1/2, −y+1/2, −z+1; (xv) −x+1, y, −z+3/2; (xvi) x+1/2, y−1/2, −z+3/2.

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Poly[triaqua­octa-μ-cyano-dicopper(II)molybdate(IV) monohydrate]

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Poly[triaquaocta-μ-cyano-dicopper(II)molybdate(IV) monohydrate]