Aqua­(2,2′-bipyridine-κ2N,N′)(l-cysteato-κ2N,O)copper(II) dihydrate

Li, H.-Y.; Huang, F.-P.; Jiang, Y.-M.; Ng, S.W.

doi:10.1107/S1600536806053529

Aqua(2,2′-bipyridine-κ²N,N′)(L-cysteato-κ²N,O)copper(II) dihydrate

H.-Y. Li, F.-P. Huang, Y.-M. Jiang and S. W. Ng

The Cu atom in the title compound, [Cu(C₃H₅NO₅S)(C₁₀H₈N₂)(H₂O)]·2H₂O, exists in a square-pyramidal environment. The two independent mononuclear complex molecules and the four uncoordinated water molecules in the asymmetric unit are engaged in extensive hydrogen-bonding interactions, forming a three-dimensional network.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053529/ci2232sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053529/ci2232Isup2.hkl Contains datablock I

CCDC reference: 633648

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.028
wR factor = 0.078
Data-to-parameter ratio = 9.7

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         88 PerFi
PLAT420_ALERT_2_B D-H Without Acceptor       O6W    -   H6W1   ...          ?
PLAT420_ALERT_2_B D-H Without Acceptor       O6W    -   H6W2   ...          ?
PLAT731_ALERT_1_B Bond    Calc     0.86(5), Rep   0.861(10) ......       5.00 su-Ra
              O2W  -H2W1    1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.86(5), Rep   0.860(10) ......       5.00 su-Ra
              O2W  -H3#     1.555   1.555

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       5.47
            Cell volume su given      =       3.00
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .         20 Ang.
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         800 Deg.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S2
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT417_ALERT_2_C Short Inter D-H..H-D       H5W2   ..  H6W1    ..       2.12 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         16
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.846(10) ......       4.00 su-Ra
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O1W  -H1W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.857(10) ......       4.00 su-Ra
              O3W  -H3W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.858(10) ......       3.00 su-Ra
              O3W  -H3W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.845(10) ......       3.00 su-Ra
              O4W  -H4W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.849(10) ......       3.00 su-Ra
              O4W  -H4W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.854(10) ......       4.00 su-Ra
              O5W  -H5W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Ra
              O6W  -H6W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.845(10) ......       4.00 su-Ra
              O6W  -H6W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Ra
              N1   -H1N1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.854(10) ......       3.00 su-Ra
              N1   -H1N2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.852(10) ......       3.00 su-Ra
              N4   -H4N1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.853(10) ......       4.00 su-Ra
              N4   -H4N2    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      107(5), Rep   107.3(17) ......       2.94 su-Ra
              H2W1 -O2W  -H2W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      108(5), Rep   108.1(17) ......       2.94 su-Ra
              H3W1 -O3W  -H3W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      109(5), Rep   108.7(17) ......       2.94 su-Ra
              H5W1 -O5W  -H5W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      110(5), Rep   109.0(18) ......       2.78 su-Ra
              H6W1 -O6W  -H6W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      110(4), Rep   109.6(17) ......       2.35 su-Ra
              H1N1 -N1   -H1N2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      109(4), Rep   109.1(17) ......       2.35 su-Ra
              H4N1 -N4   -H4N2    1.555   1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.850(10) ......       4.00 su-Ra
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Ra
              O3W  -H5#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Ra
              O3W  -H6#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Ra
              O4W  -H7#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O4W  -H8#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Ra
              O5W  -H9#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Ra
              N1   -H13#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              N1   -H14#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              N4   -H15#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.850(10) ......       4.00 su-Ra
              N4   -H16#    1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.96(5), Rep     1.96(2) ......       2.50 su-Ra
              H3#  -O8      1.555   1.465
PLAT736_ALERT_1_C H...A   Calc     1.91(3), Rep   1.910(10) ......       3.00 su-Ra
              H8#  -O5W     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.89(4), Rep   1.890(10) ......       4.00 su-Ra
              H9#  -O3      1.555   1.645
PLAT736_ALERT_1_C H...A   Calc     2.25(3), Rep   2.250(10) ......       3.00 su-Ra
              H14# -O2W     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.29(3), Rep   2.290(10) ......       3.00 su-Ra
              H15# -O4      1.555   1.545
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5
              H2 O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6
              H2 O

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               5011
           Count of symmetry unique reflns         3950
           Completeness (_total/calc)            126.86%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1061
           Fraction of Friedel pairs measured     0.269
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C15    = .          R

   0 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  47 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

  46 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Aqua(2,2'-bipyridine-κ²N,N')(L-cysteato-κ²N,O)copper(II) dihydrate top

Crystal data top

[Cu(C₃H₅NO₅S)(C₁₀H₈N₂)(H₂O)]·2H₂O	Z = 2
M_r = 440.91	F(000) = 454
Triclinic, P1	D_x = 1.701 Mg m⁻³
Hall symbol: P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.7463 (2) Å	Cell parameters from 2494 reflections
b = 10.3041 (2) Å	θ = 2.1–27.5°
c = 11.7022 (2) Å	µ = 1.44 mm⁻¹
α = 74.585 (8)°	T = 293 K
β = 78.996 (8)°	Prism, blue
γ = 74.596 (8)°	0.45 × 0.32 × 0.22 mm
V = 860.81 (3) Å³

Data collection top

Rigaku Mercury CCD area-detector diffractometer	5011 independent reflections
Radiation source: fine-focus sealed tube	4643 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.009
ω scans	θ_max = 27.5°, θ_min = 2.1°
Absorption correction: multi-scan (Jacobson, 1998)	h = −7→10
T_min = 0.564, T_max = 0.743	k = −12→13
6541 measured reflections	l = −14→15

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.028	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.078	w = 1/[σ²(F_o²) + (0.0551P)²] where P = (F_o² + 2F_c²)/3
S = 1.02	(Δ/σ)_max = 0.001
5011 reflections	Δρ_max = 0.52 e Å⁻³
517 parameters	Δρ_min = −0.32 e Å⁻³
27 restraints	Absolute structure: Flack (1983), 1171 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.01 (1)

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

	x	y	z	U_iso*/U_eq
Cu1	0.50000 (4)	0.50000 (3)	0.50000 (3)	0.02773 (12)
Cu2	0.81663 (4)	0.24347 (3)	−0.01488 (3)	0.02802 (13)
S1	0.62779 (16)	0.79660 (11)	0.06071 (9)	0.0301 (2)
S2	0.66186 (18)	−0.05320 (11)	0.42662 (9)	0.0361 (3)
O1	0.7206 (5)	0.3964 (4)	0.4293 (3)	0.0367 (8)
O2	0.9175 (5)	0.3924 (4)	0.2667 (3)	0.0492 (10)
O3	0.4901 (6)	0.8814 (4)	0.1287 (3)	0.0539 (11)
O4	0.7555 (4)	0.8742 (3)	−0.0166 (2)	0.0486 (7)
O5	0.5509 (5)	0.7255 (3)	−0.0009 (2)	0.0504 (7)
O6	0.6014 (5)	0.3481 (4)	0.0610 (3)	0.0397 (9)
O7	0.3925 (5)	0.3418 (4)	0.2168 (3)	0.0466 (9)
O8	0.7872 (7)	−0.1513 (4)	0.3656 (4)	0.0633 (13)
O9	0.6983 (6)	−0.0499 (4)	0.5402 (3)	0.0675 (10)
O10	0.4736 (6)	−0.0667 (5)	0.4327 (4)	0.0897 (13)
O1W	0.2885 (5)	0.4283 (4)	0.4284 (3)	0.0398 (8)
H1W1	0.363 (5)	0.390 (4)	0.378 (3)	0.048*
H1W2	0.215 (5)	0.497 (3)	0.392 (3)	0.048*
O2W	0.1352 (6)	0.6905 (5)	0.3113 (4)	0.0646 (12)
H2W1	0.034 (5)	0.739 (6)	0.338 (4)	0.077*
H2W2	0.136 (7)	0.702 (6)	0.2362 (14)	0.077*
O3W	0.2338 (6)	0.6147 (5)	0.0928 (4)	0.0679 (12)
H3W1	0.330 (4)	0.641 (5)	0.056 (5)	0.082*
H3W2	0.263 (7)	0.5274 (16)	0.122 (5)	0.082*
O4W	1.0320 (5)	0.3031 (4)	0.0596 (3)	0.0439 (9)
H4W1	1.014 (6)	0.357 (3)	0.106 (3)	0.053*
H4W2	1.069 (7)	0.2205 (17)	0.097 (3)	0.053*
O5W	1.1541 (6)	0.0373 (5)	0.1866 (4)	0.0633 (11)
H5W1	1.255 (4)	−0.017 (5)	0.170 (4)	0.076*
H5W2	1.127 (6)	0.022 (5)	0.2622 (12)	0.063*
O6W	1.1011 (7)	0.1166 (5)	0.4002 (5)	0.0716 (12)
H6W1	1.112 (8)	0.033 (2)	0.442 (4)	0.086*
H6W2	1.193 (5)	0.145 (5)	0.401 (5)	0.086*
N1	0.5301 (6)	0.6457 (4)	0.3505 (4)	0.0321 (9)
H1N1	0.573 (5)	0.714 (3)	0.350 (4)	0.039*
H1N2	0.423 (3)	0.675 (4)	0.332 (4)	0.039*
N2	0.3078 (5)	0.6066 (4)	0.6036 (3)	0.0291 (9)
N3	0.5058 (5)	0.3550 (4)	0.6513 (3)	0.0283 (8)
N4	0.7769 (6)	0.0870 (4)	0.1252 (4)	0.0300 (8)
H4N1	0.756 (5)	0.032 (3)	0.089 (3)	0.036*
H4N2	0.875 (4)	0.049 (4)	0.156 (4)	0.036*
N5	1.0079 (6)	0.1394 (4)	−0.1200 (3)	0.0291 (9)
N6	0.8093 (5)	0.3910 (4)	−0.1636 (3)	0.0291 (8)
C1	0.7782 (7)	0.4456 (5)	0.3227 (4)	0.0293 (10)
C2	0.6509 (5)	0.5773 (4)	0.2578 (3)	0.0243 (7)
H2	0.5753	0.5477	0.2159	0.029*
C3	0.7578 (4)	0.6700 (4)	0.1655 (3)	0.0296 (7)
H3A	0.8548	0.6129	0.1226	0.036*
H3B	0.8123	0.7162	0.2065	0.036*
C4	0.2109 (6)	0.7351 (5)	0.5693 (4)	0.0343 (10)
H4	0.2326	0.7835	0.4907	0.041*
C5	0.0775 (7)	0.7989 (6)	0.6487 (5)	0.0393 (12)
H5	0.0079	0.8873	0.6232	0.047*
C6	0.0526 (7)	0.7272 (7)	0.7651 (5)	0.0484 (14)
H6	−0.0330	0.7681	0.8202	0.058*
C7	0.1526 (8)	0.5959 (6)	0.8009 (4)	0.0425 (14)
H7	0.1348	0.5474	0.8799	0.051*
C8	0.2821 (6)	0.5351 (5)	0.7176 (4)	0.0316 (10)
C9	0.3921 (6)	0.3938 (6)	0.7447 (4)	0.0317 (11)
C10	0.3814 (7)	0.3041 (6)	0.8567 (4)	0.0379 (11)
H10	0.3023	0.3320	0.9207	0.045*
C11	0.4911 (8)	0.1726 (6)	0.8706 (4)	0.0425 (12)
H11	0.4862	0.1107	0.9446	0.051*
C12	0.6065 (7)	0.1334 (6)	0.7757 (5)	0.0408 (12)
H12	0.6800	0.0448	0.7844	0.049*
C13	0.6131 (7)	0.2275 (5)	0.6658 (4)	0.0375 (11)
H13	0.6932	0.2017	0.6013	0.045*
C14	0.5321 (7)	0.2869 (5)	0.1620 (4)	0.0313 (10)
C15	0.6186 (6)	0.1334 (4)	0.2098 (3)	0.0338 (8)
H15	0.5295	0.0793	0.2151	0.041*
C16	0.6643 (6)	0.1133 (4)	0.3329 (3)	0.0383 (8)
H16A	0.5791	0.1818	0.3711	0.046*
H16B	0.7835	0.1305	0.3261	0.046*
C17	1.1110 (6)	0.0109 (5)	−0.0903 (4)	0.0344 (10)
H17	1.0918	−0.0404	−0.0125	0.041*
C18	1.2420 (8)	−0.0475 (6)	−0.1687 (5)	0.0445 (13)
H18	1.3111	−0.1362	−0.1437	0.053*
C19	1.2723 (7)	0.0244 (6)	−0.2852 (5)	0.0408 (12)
H19	1.3611	−0.0143	−0.3400	0.049*
C20	1.1647 (7)	0.1579 (6)	−0.3186 (4)	0.0375 (12)
H20	1.1790	0.2088	−0.3970	0.045*
C21	1.0373 (6)	0.2129 (5)	−0.2337 (4)	0.0257 (9)
C22	0.9245 (6)	0.3549 (5)	−0.2592 (4)	0.0267 (10)
C23	0.9280 (7)	0.4473 (5)	−0.3687 (4)	0.0373 (11)
H23	1.0039	0.4207	−0.4344	0.045*
C24	0.8196 (7)	0.5789 (6)	−0.3815 (5)	0.0428 (12)
H24	0.8223	0.6417	−0.4551	0.051*
C25	0.7064 (8)	0.6159 (6)	−0.2826 (5)	0.0405 (12)
H25	0.6329	0.7043	−0.2881	0.049*
C26	0.7056 (7)	0.5186 (5)	−0.1760 (4)	0.0350 (11)
H26	0.6292	0.5430	−0.1097	0.042*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0315 (3)	0.0257 (3)	0.0202 (2)	−0.0051 (2)	0.00196 (19)	−0.00049 (19)
Cu2	0.0331 (3)	0.0235 (3)	0.0212 (2)	−0.0053 (2)	0.0044 (2)	−0.00142 (19)
S1	0.0412 (6)	0.0209 (5)	0.0213 (4)	−0.0023 (4)	0.0000 (4)	−0.0008 (4)
S2	0.0538 (7)	0.0254 (6)	0.0231 (5)	−0.0058 (5)	−0.0005 (5)	−0.0016 (4)
O1	0.0390 (19)	0.0278 (17)	0.0284 (16)	0.0048 (15)	0.0018 (14)	0.0018 (13)
O2	0.056 (2)	0.042 (2)	0.0298 (16)	0.0116 (17)	0.0045 (16)	−0.0050 (16)
O3	0.054 (2)	0.047 (2)	0.0402 (17)	0.0189 (17)	0.0029 (15)	−0.0120 (15)
O4	0.0465 (16)	0.0378 (15)	0.0436 (14)	−0.0111 (13)	0.0016 (12)	0.0170 (12)
O5	0.081 (2)	0.0364 (15)	0.0409 (14)	−0.0168 (15)	−0.0265 (15)	−0.0051 (12)
O6	0.048 (2)	0.0286 (18)	0.0270 (15)	−0.0007 (16)	0.0096 (15)	0.0014 (14)
O7	0.0387 (18)	0.045 (2)	0.0380 (18)	0.0054 (16)	0.0132 (15)	−0.0071 (17)
O8	0.094 (3)	0.036 (2)	0.045 (2)	0.015 (2)	−0.013 (2)	−0.0118 (16)
O9	0.095 (3)	0.059 (2)	0.0386 (14)	0.009 (2)	−0.0228 (17)	−0.0106 (15)
O10	0.085 (3)	0.112 (3)	0.080 (3)	−0.068 (3)	0.011 (2)	−0.005 (2)
O1W	0.0391 (18)	0.047 (2)	0.0308 (15)	−0.0085 (15)	0.0012 (14)	−0.0110 (15)
O2W	0.053 (2)	0.073 (3)	0.062 (2)	0.015 (2)	−0.0231 (19)	−0.024 (2)
O3W	0.061 (3)	0.070 (3)	0.062 (3)	0.005 (2)	−0.013 (2)	−0.012 (2)
O4W	0.046 (2)	0.056 (2)	0.0350 (17)	−0.0168 (18)	0.0005 (15)	−0.0183 (16)
O5W	0.051 (2)	0.062 (2)	0.067 (2)	0.0150 (19)	−0.0131 (19)	−0.022 (2)
O6W	0.070 (3)	0.068 (3)	0.071 (3)	−0.010 (2)	−0.027 (2)	0.001 (2)
N1	0.034 (2)	0.0293 (19)	0.0247 (16)	−0.0042 (15)	0.0034 (15)	−0.0010 (15)
N2	0.029 (2)	0.031 (2)	0.0268 (19)	−0.0080 (18)	0.0011 (16)	−0.0075 (17)
N3	0.032 (2)	0.026 (2)	0.0227 (18)	−0.0092 (17)	−0.0016 (16)	0.0033 (16)
N4	0.0314 (19)	0.0222 (17)	0.0277 (17)	−0.0013 (14)	0.0040 (15)	−0.0014 (14)
N5	0.033 (2)	0.028 (2)	0.0259 (18)	−0.0082 (17)	−0.0028 (16)	−0.0052 (17)
N6	0.032 (2)	0.032 (2)	0.0238 (18)	−0.0103 (17)	−0.0006 (16)	−0.0050 (17)
C1	0.036 (2)	0.023 (2)	0.024 (2)	−0.0029 (18)	−0.0019 (18)	−0.0026 (17)
C2	0.0253 (16)	0.0247 (17)	0.0206 (14)	−0.0049 (13)	0.0016 (12)	−0.0051 (12)
C3	0.0221 (15)	0.0293 (16)	0.0288 (14)	−0.0023 (13)	0.0002 (12)	0.0018 (12)
C4	0.033 (2)	0.034 (3)	0.035 (2)	−0.006 (2)	0.0009 (19)	−0.013 (2)
C5	0.036 (3)	0.036 (3)	0.048 (3)	−0.005 (2)	0.000 (2)	−0.020 (2)
C6	0.038 (3)	0.066 (4)	0.046 (3)	−0.010 (3)	0.010 (2)	−0.032 (3)
C7	0.043 (3)	0.066 (4)	0.026 (2)	−0.027 (3)	0.010 (2)	−0.017 (2)
C8	0.031 (2)	0.038 (3)	0.030 (2)	−0.013 (2)	−0.0035 (19)	−0.011 (2)
C9	0.029 (2)	0.046 (3)	0.026 (2)	−0.020 (2)	−0.0013 (19)	−0.007 (2)
C10	0.038 (2)	0.053 (3)	0.023 (2)	−0.018 (2)	−0.0041 (18)	−0.002 (2)
C11	0.054 (3)	0.048 (3)	0.023 (2)	−0.026 (3)	−0.010 (2)	0.014 (2)
C12	0.047 (3)	0.032 (3)	0.039 (2)	−0.012 (2)	−0.015 (2)	0.010 (2)
C13	0.041 (3)	0.035 (3)	0.033 (2)	−0.012 (2)	−0.004 (2)	0.002 (2)
C14	0.032 (2)	0.033 (2)	0.026 (2)	−0.0069 (19)	0.0032 (18)	−0.0070 (19)
C15	0.035 (2)	0.032 (2)	0.0269 (16)	−0.0055 (16)	0.0013 (15)	−0.0001 (14)
C16	0.050 (2)	0.0308 (19)	0.0329 (16)	−0.0126 (17)	−0.0015 (16)	−0.0048 (14)
C17	0.039 (3)	0.027 (2)	0.033 (2)	−0.007 (2)	−0.004 (2)	−0.0017 (19)
C18	0.041 (3)	0.039 (3)	0.054 (3)	−0.002 (2)	−0.006 (2)	−0.020 (2)
C19	0.039 (3)	0.043 (3)	0.042 (2)	−0.009 (2)	0.007 (2)	−0.021 (2)
C20	0.038 (3)	0.043 (3)	0.031 (2)	−0.007 (2)	0.002 (2)	−0.015 (2)
C21	0.025 (2)	0.034 (2)	0.0201 (18)	−0.0129 (19)	0.0019 (16)	−0.0055 (18)
C22	0.031 (2)	0.030 (2)	0.0201 (18)	−0.010 (2)	−0.0040 (17)	−0.0030 (17)
C23	0.039 (3)	0.045 (3)	0.028 (2)	−0.021 (2)	−0.0005 (19)	0.001 (2)
C24	0.040 (3)	0.051 (3)	0.036 (2)	−0.020 (3)	−0.012 (2)	0.007 (2)
C25	0.045 (3)	0.031 (3)	0.045 (3)	−0.011 (2)	−0.010 (2)	−0.001 (2)
C26	0.039 (3)	0.027 (3)	0.036 (2)	−0.005 (2)	−0.001 (2)	−0.005 (2)

Geometric parameters (Å, º) top

Cu1—O1	1.924 (3)	N6—C26	1.333 (6)
Cu1—O1w	2.329 (4)	N6—C22	1.360 (6)
Cu1—N1	2.001 (4)	C1—C2	1.554 (6)
Cu1—N2	2.011 (4)	C2—C3	1.515 (5)
Cu1—N3	1.990 (4)	C2—H2	0.98
Cu2—O6	1.929 (3)	C3—H3A	0.97
Cu2—O4W	2.303 (4)	C3—H3B	0.97
Cu2—N4	2.012 (4)	C4—C5	1.400 (7)
Cu2—N5	2.005 (4)	C4—H4	0.93
Cu2—N6	1.982 (4)	C5—C6	1.371 (8)
S1—O3	1.444 (4)	C5—H5	0.93
S1—O5	1.444 (3)	C6—C7	1.368 (9)
S1—O4	1.460 (3)	C6—H6	0.93
S1—C3	1.773 (3)	C7—C8	1.402 (7)
S2—O9	1.421 (3)	C7—H7	0.93
S2—O8	1.439 (4)	C8—C9	1.465 (8)
S2—O10	1.488 (4)	C9—C10	1.391 (7)
S2—C16	1.777 (4)	C10—C11	1.381 (8)
O1—C1	1.259 (5)	C10—H10	0.93
O2—C1	1.226 (6)	C11—C12	1.365 (8)
O6—C14	1.275 (6)	C11—H11	0.93
O7—C14	1.226 (6)	C12—C13	1.391 (7)
O1W—H1W1	0.846 (10)	C12—H12	0.93
O1W—H1W2	0.850 (10)	C13—H13	0.93
O2W—H2W1	0.861 (10)	C14—C15	1.540 (6)
O2W—H2W2	0.853 (10)	C15—C16	1.497 (5)
O3W—H3W1	0.857 (10)	C15—H15	0.98
O3W—H3W2	0.858 (10)	C16—H16A	0.97
O4W—H4W1	0.845 (10)	C16—H16B	0.97
O4W—H4W2	0.849 (10)	C17—C18	1.359 (7)
O5W—H5W1	0.854 (10)	C17—H17	0.93
O5W—H5W2	0.851 (10)	C18—C19	1.377 (8)
O6W—H6W1	0.860 (10)	C18—H18	0.93
O6W—H6W2	0.845 (10)	C19—C20	1.403 (8)
N1—C2	1.489 (5)	C19—H19	0.93
N1—H1N1	0.850 (10)	C20—C21	1.382 (6)
N1—H1N2	0.854 (10)	C20—H20	0.93
N2—C4	1.335 (6)	C21—C22	1.477 (7)
N2—C8	1.348 (6)	C22—C23	1.380 (6)
N3—C13	1.341 (6)	C23—C24	1.379 (8)
N3—C9	1.344 (6)	C23—H23	0.93
N4—C15	1.480 (5)	C24—C25	1.387 (8)
N4—H4N1	0.852 (10)	C24—H24	0.93
N4—H4N2	0.853 (10)	C25—C26	1.377 (7)
N5—C17	1.346 (6)	C25—H25	0.93
N5—C21	1.356 (6)	C26—H26	0.93

O1—Cu1—O1w	100.3 (1)	S1—C3—H3A	108.7
O1—Cu1—N1	83.8 (2)	C2—C3—H3B	108.7
O1—Cu1—N2	165.9 (2)	S1—C3—H3B	108.7
O1—Cu1—N3	91.3 (1)	H3A—C3—H3B	107.6
O1w—Cu1—N1	92.5 (2)	N2—C4—C5	121.7 (5)
O1w—Cu1—N2	92.4 (1)	N2—C4—H4	119.2
O1w—Cu1—N3	94.8 (1)	C5—C4—H4	119.2
N1—Cu1—N2	101.8 (2)	C6—C5—C4	118.0 (5)
N1—Cu1—N3	171.8 (2)	C6—C5—H5	121.0
N3—Cu1—N2	81.6 (2)	C4—C5—H5	121.0
O6—Cu2—O4w	99.6 (2)	C7—C6—C5	120.5 (5)
O6—Cu2—N4	84.5 (2)	C7—C6—H6	119.7
O6—Cu2—N5	168.0 (2)	C5—C6—H6	119.7
O6—Cu2—N6	91.4 (2)	C6—C7—C8	119.5 (5)
O4w—Cu2—N4	95.9 (2)	C6—C7—H7	120.3
O4w—Cu2—N5	91.1 (1)	C8—C7—H7	120.3
O4w—Cu2—N6	96.4 (2)	N2—C8—C7	119.8 (5)
N4—Cu2—N5	99.9 (2)	N2—C8—C9	115.9 (4)
N4—Cu2—N6	167.6 (2)	C7—C8—C9	124.2 (5)
N5—Cu2—N6	81.9 (2)	N3—C9—C10	121.5 (5)
O3—S1—O5	111.8 (3)	N3—C9—C8	114.7 (4)
O3—S1—O4	111.7 (2)	C10—C9—C8	123.9 (4)
O5—S1—O4	113.8 (2)	C11—C10—C9	118.4 (4)
O3—S1—C3	106.4 (2)	C11—C10—H10	120.8
O5—S1—C3	107.84 (18)	C9—C10—H10	120.8
O4—S1—C3	104.61 (18)	C12—C11—C10	120.0 (4)
O9—S2—O8	117.1 (2)	C12—C11—H11	120.0
O9—S2—O10	111.1 (3)	C10—C11—H11	120.0
O8—S2—O10	110.5 (3)	C11—C12—C13	119.3 (5)
O9—S2—C16	106.6 (2)	C11—C12—H12	120.4
O8—S2—C16	106.6 (2)	C13—C12—H12	120.4
O10—S2—C16	103.8 (2)	N3—C13—C12	121.0 (4)
C1—O1—Cu1	117.6 (3)	N3—C13—H13	119.5
C14—O6—Cu2	116.9 (3)	C12—C13—H13	119.5
Cu1—O1W—H1W1	96 (3)	O7—C14—O6	122.6 (5)
Cu1—O1W—H1W2	111 (3)	O7—C14—C15	119.3 (4)
H1W1—O1W—H1W2	109.4 (17)	O6—C14—C15	117.8 (4)
H2W1—O2W—H2W2	107.3 (17)	N4—C15—C16	112.9 (3)
H3W1—O3W—H3W2	108.1 (17)	N4—C15—C14	109.9 (3)
Cu2—O4W—H4W1	127 (3)	C16—C15—C14	109.5 (3)
Cu2—O4W—H4W2	92 (3)	N4—C15—H15	108.1
H4W1—O4W—H4W2	109.8 (17)	C16—C15—H15	108.1
H5W1—O5W—H5W2	108.7 (17)	C14—C15—H15	108.1
H6W1—O6W—H6W2	109.0 (18)	C15—C16—S2	114.9 (3)
C2—N1—Cu1	108.0 (3)	C15—C16—H16A	108.5
C2—N1—H1N1	106 (3)	S2—C16—H16A	108.5
Cu1—N1—H1N1	121 (3)	C15—C16—H16B	108.5
C2—N1—H1N2	110 (3)	S2—C16—H16B	108.5
Cu1—N1—H1N2	102 (3)	H16A—C16—H16B	107.5
H1N1—N1—H1N2	109.6 (17)	N5—C17—C18	123.1 (5)
C4—N2—C8	120.5 (4)	N5—C17—H17	118.5
C4—N2—Cu1	126.4 (3)	C18—C17—H17	118.5
C8—N2—Cu1	113.1 (3)	C17—C18—C19	120.1 (5)
C13—N3—C9	119.8 (4)	C17—C18—H18	120.0
C13—N3—Cu1	125.5 (3)	C19—C18—H18	120.0
C9—N3—Cu1	114.7 (3)	C18—C19—C20	117.8 (4)
C15—N4—Cu2	110.8 (3)	C18—C19—H19	121.1
C15—N4—H4N1	111 (3)	C20—C19—H19	121.1
Cu2—N4—H4N1	100 (3)	C21—C20—C19	119.3 (5)
C15—N4—H4N2	115 (3)	C21—C20—H20	120.4
Cu2—N4—H4N2	110 (3)	C19—C20—H20	120.4
H4N1—N4—H4N2	109.1 (17)	N5—C21—C20	121.8 (5)
C17—N5—C21	117.9 (4)	N5—C21—C22	115.1 (4)
C17—N5—Cu2	128.3 (3)	C20—C21—C22	123.1 (4)
C21—N5—Cu2	113.8 (3)	N6—C22—C23	120.3 (5)
C26—N6—C22	119.1 (4)	N6—C22—C21	114.4 (4)
C26—N6—Cu2	126.1 (3)	C23—C22—C21	125.3 (4)
C22—N6—Cu2	114.8 (3)	C24—C23—C22	120.4 (5)
O2—C1—O1	124.9 (4)	C24—C23—H23	119.8
O2—C1—C2	119.5 (4)	C22—C23—H23	119.8
O1—C1—C2	115.5 (4)	C23—C24—C25	118.8 (5)
N1—C2—C3	114.1 (3)	C23—C24—H24	120.6
N1—C2—C1	108.0 (3)	C25—C24—H24	120.6
C3—C2—C1	111.1 (3)	C26—C25—C24	118.4 (5)
N1—C2—H2	107.8	C26—C25—H25	120.8
C3—C2—H2	107.8	C24—C25—H25	120.8
C1—C2—H2	107.8	N6—C26—C25	123.0 (4)
C2—C3—S1	114.1 (2)	N6—C26—H26	118.5
C2—C3—H3A	108.7	C25—C26—H26	118.5

N3—Cu1—O1—C1	177.8 (4)	C5—C6—C7—C8	0.4 (9)
N1—Cu1—O1—C1	−8.8 (4)	C4—N2—C8—C7	0.1 (7)
N2—Cu1—O1—C1	−122.9 (6)	Cu1—N2—C8—C7	179.9 (4)
O1W—Cu1—O1—C1	82.7 (4)	C4—N2—C8—C9	178.4 (4)
N6—Cu2—O6—C14	171.8 (4)	Cu1—N2—C8—C9	−1.9 (5)
N5—Cu2—O6—C14	115.9 (8)	C6—C7—C8—N2	0.4 (8)
N4—Cu2—O6—C14	3.6 (4)	C6—C7—C8—C9	−177.7 (5)
O4W—Cu2—O6—C14	−91.4 (4)	C13—N3—C9—C10	−0.6 (7)
O1—Cu1—N1—C2	21.1 (3)	Cu1—N3—C9—C10	−179.6 (3)
N2—Cu1—N1—C2	−172.1 (3)	C13—N3—C9—C8	−180.0 (4)
O1W—Cu1—N1—C2	−79.1 (3)	Cu1—N3—C9—C8	1.0 (5)
O1—Cu1—N2—C4	121.2 (6)	N2—C8—C9—N3	0.6 (6)
N3—Cu1—N2—C4	−178.4 (4)	C7—C8—C9—N3	178.8 (5)
N1—Cu1—N2—C4	9.2 (4)	N2—C8—C9—C10	−178.7 (4)
O1W—Cu1—N2—C4	−83.9 (4)	C7—C8—C9—C10	−0.6 (8)
O1—Cu1—N2—C8	−58.5 (8)	N3—C9—C10—C11	0.0 (7)
N3—Cu1—N2—C8	1.9 (3)	C8—C9—C10—C11	179.3 (5)
N1—Cu1—N2—C8	−170.5 (3)	C9—C10—C11—C12	0.1 (8)
O1W—Cu1—N2—C8	96.4 (3)	C10—C11—C12—C13	0.5 (8)
O1—Cu1—N3—C13	−12.7 (4)	C9—N3—C13—C12	1.2 (7)
N2—Cu1—N3—C13	179.5 (4)	Cu1—N3—C13—C12	−179.9 (4)
O1W—Cu1—N3—C13	87.8 (4)	C11—C12—C13—N3	−1.1 (8)
O1—Cu1—N3—C9	166.2 (3)	Cu2—O6—C14—O7	−177.8 (4)
N2—Cu1—N3—C9	−1.6 (3)	Cu2—O6—C14—C15	−3.9 (6)
O1W—Cu1—N3—C9	−93.3 (3)	Cu2—N4—C15—C16	−121.5 (3)
O6—Cu2—N4—C15	−2.4 (3)	Cu2—N4—C15—C14	1.1 (5)
N6—Cu2—N4—C15	−73.8 (9)	O7—C14—C15—N4	175.8 (4)
N5—Cu2—N4—C15	−171.1 (3)	O6—C14—C15—N4	1.7 (6)
O4W—Cu2—N4—C15	96.7 (3)	O7—C14—C15—C16	−59.6 (6)
O6—Cu2—N5—C17	−126.4 (7)	O6—C14—C15—C16	126.3 (5)
N6—Cu2—N5—C17	176.9 (4)	N4—C15—C16—S2	−85.8 (4)
N4—Cu2—N5—C17	−15.5 (4)	C14—C15—C16—S2	151.4 (3)
O4W—Cu2—N5—C17	80.6 (4)	O9—S2—C16—C15	−176.9 (3)
O6—Cu2—N5—C21	56.1 (9)	O8—S2—C16—C15	57.3 (4)
N6—Cu2—N5—C21	−0.6 (3)	O10—S2—C16—C15	−59.5 (4)
N4—Cu2—N5—C21	166.9 (3)	C21—N5—C17—C18	0.0 (7)
O4W—Cu2—N5—C21	−96.9 (3)	Cu2—N5—C17—C18	−177.5 (4)
O6—Cu2—N6—C26	12.0 (4)	N5—C17—C18—C19	−1.0 (8)
N5—Cu2—N6—C26	−178.0 (4)	C17—C18—C19—C20	0.2 (8)
N4—Cu2—N6—C26	82.7 (9)	C18—C19—C20—C21	1.7 (8)
O4W—Cu2—N6—C26	−87.8 (4)	C17—N5—C21—C20	2.0 (7)
O6—Cu2—N6—C22	−168.9 (3)	Cu2—N5—C21—C20	179.8 (4)
N5—Cu2—N6—C22	1.1 (3)	C17—N5—C21—C22	−177.8 (4)
N4—Cu2—N6—C22	−98.2 (8)	Cu2—N5—C21—C22	0.0 (5)
O4W—Cu2—N6—C22	91.3 (3)	C19—C20—C21—N5	−2.8 (8)
Cu1—O1—C1—O2	179.0 (4)	C19—C20—C21—C22	176.9 (5)
Cu1—O1—C1—C2	−6.2 (5)	C26—N6—C22—C23	−2.8 (7)
Cu1—N1—C2—C3	−152.0 (3)	Cu2—N6—C22—C23	178.0 (4)
Cu1—N1—C2—C1	−28.0 (4)	C26—N6—C22—C21	177.8 (4)
O2—C1—C2—N1	−161.4 (4)	Cu2—N6—C22—C21	−1.4 (5)
O1—C1—C2—N1	23.4 (5)	N5—C21—C22—N6	0.9 (6)
O2—C1—C2—C3	−35.6 (6)	C20—C21—C22—N6	−178.8 (4)
O1—C1—C2—C3	149.2 (4)	N5—C21—C22—C23	−178.5 (4)
N1—C2—C3—S1	−73.8 (4)	C20—C21—C22—C23	1.7 (8)
C1—C2—C3—S1	163.9 (3)	N6—C22—C23—C24	2.3 (7)
O3—S1—C3—C2	60.5 (3)	C21—C22—C23—C24	−178.3 (5)
O5—S1—C3—C2	−59.6 (3)	C22—C23—C24—C25	−0.5 (8)
O4—S1—C3—C2	178.9 (3)	C23—C24—C25—C26	−0.9 (8)
C8—N2—C4—C5	−1.5 (7)	C22—N6—C26—C25	1.4 (7)
Cu1—N2—C4—C5	178.8 (4)	Cu2—N6—C26—C25	−179.5 (4)
N2—C4—C5—C6	2.3 (8)	C24—C25—C26—N6	0.4 (8)
C4—C5—C6—C7	−1.7 (8)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O7	0.85 (1)	2.03 (3)	2.758 (5)	144 (4)
O1W—H1W2···O2w	0.85 (1)	1.95 (2)	2.746 (6)	154 (5)
O2W—H2W1···O8ⁱ	0.86 (1)	1.96 (2)	2.809 (6)	167 (5)
O2W—H2W2···O3w	0.85 (1)	2.04 (3)	2.780 (6)	145 (5)
O3W—H3W1···O5	0.86 (1)	2.05 (2)	2.888 (7)	168 (6)
O3W—H3W2···O7	0.86 (1)	2.04 (2)	2.863 (6)	160 (6)
O4W—H4W1···O2	0.85 (1)	1.98 (3)	2.727 (4)	147 (4)
O4W—H4W2···O5w	0.85 (1)	1.91 (1)	2.757 (6)	178 (4)
O5W—H5W1···O3ⁱⁱ	0.85 (1)	1.89 (1)	2.739 (6)	174 (6)
O5W—H5W2···O6w	0.85 (1)	2.05 (4)	2.757 (7)	140 (5)
N1—H1N1···O8ⁱⁱⁱ	0.85 (1)	2.49 (2)	3.305 (7)	161 (3)
N1—H1N2···O2w	0.85 (1)	2.25 (1)	3.075 (7)	164 (4)
N4—H4N1···O4^iv	0.85 (1)	2.29 (1)	3.134 (5)	170 (3)
N4—H4N2···O5w	0.85 (1)	2.23 (2)	3.020 (6)	155 (4)

Symmetry codes: (i) x−1, y+1, z; (ii) x+1, y−1, z; (iii) x, y+1, z; (iv) x, y−1, z.

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Format		BIBTeX
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		CIF
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Aqua­(2,2′-bipyridine-κ2N,N′)(L-cysteato-κ2N,O)copper(II) dihydrate

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Aqua(2,2′-bipyridine-κ²N,N′)(L-cysteato-κ²N,O)copper(II) dihydrate