Aqua­(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-theno­yl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-theno­yl)acetonato]cuprate(II)

Fan, S.-R.; Zhu, L.-G.

doi:10.1107/S1600536805035452

Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]cuprate(II)

The structure of the title complex is built up from a [Cu(C₈H₄F₃O₂S)(C₁₂H₈N₂)(H₂O)]⁺ cation and a [Cu(C₈H₄F₃O₂S)(C₇H₄O₆S)(C₁₂H₈N₂)]^- anion. Both the cation and anion contain Cu^II atoms having a square-pyramidal geometry. Hydrogen bonds between cations and anions generate a one-dimensional chain and stabilize the crystal packing.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035452/dn6270sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035452/dn6270Isup2.hkl Contains datablock I

CCDC reference: 293879

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.124
Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C25    ..  F6'     ..       2.82 Ang.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom O4      has ADP max/min Ratio .............       3.30 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.56 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C28
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT432_ALERT_2_C Short Inter X...Y Contact  C24    ..  F6'     ..       2.90 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C36    ..  O4'     ..       3.01 Ang.
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.844(10) ......       3.00 su-Rat
              O11  -H11A    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.844(10) ......       3.00 su-Rat
              O11  -H11A    1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.11(3), Rep   2.109(12) ......       2.50 su-Rat
              H11A -O3      1.555   1.545
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.70 Deg.
              O6'  -S1   -O6      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.80 Deg.
              O4   -S1   -O4'     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.80 Deg.
              O5'  -S1   -O5      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      20.70 Deg.
              F3   -C8   -F3'     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      21.60 Deg.
              F2'  -C8   -F2      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.10 Deg.
              F1   -C8   -F1'     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      16.20 Deg.
              F4'  -C28  -F4      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.30 Deg.
              F6'  -C28  -F6      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.30 Deg.
              F5   -C28  -F5'     1.555   1.555   1.555

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro- 3-(2-thenoyl)acetonato]copper(II) top

Crystal data top

[Cu(C₈H₄F₃O₂S)(C₁₂H₈N₂)(H₂O)] [Cu(C₈H₄F₃O₂S)(C₇H₄O₆S)(C₁₂H₈N₂)]	F(000) = 2352
M_r = 1164.01	D_x = 1.704 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4606 reflections
a = 10.1963 (5) Å	θ = 2.4–25.5°
b = 14.0035 (7) Å	µ = 1.17 mm⁻¹
c = 32.1357 (17) Å	T = 295 K
β = 98.508 (1)°	Block, green
V = 4538.0 (4) Å³	0.17 × 0.10 × 0.08 mm
Z = 4

Data collection top

Bruker SMART APEX area-detector diffractometer	7984 independent reflections
Radiation source: fine-focus sealed tube	6409 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.041
φ and ω scans	θ_max = 25.0°, θ_min = 1.3°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −11→12
T_min = 0.826, T_max = 0.912	k = −16→16
23617 measured reflections	l = −35→38

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.057	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.124	H atoms treated by a mixture of independent and constrained refinement
S = 1.13	w = 1/[σ²(F_o²) + (0.0483P)² + 1.9253P] where P = (F_o² + 2F_c²)/3
7984 reflections	(Δ/σ)_max = 0.003
746 parameters	Δρ_max = 0.44 e Å⁻³
138 restraints	Δρ_min = −0.34 e Å⁻³

Special details top

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cu1	0.77726 (5)	0.37752 (4)	0.129181 (14)	0.03356 (15)
Cu2	0.46553 (5)	0.07225 (4)	0.132331 (15)	0.03846 (16)
S1	1.10330 (11)	0.80660 (10)	0.08122 (3)	0.0504 (3)
O4	1.0655 (19)	0.8588 (11)	0.0439 (3)	0.078 (4)	0.51
O5	1.1473 (15)	0.7092 (8)	0.0760 (4)	0.098 (5)	0.51
O6	1.1948 (14)	0.8570 (12)	0.1116 (6)	0.074 (5)	0.51
O4'	1.074 (2)	0.8933 (9)	0.0570 (4)	0.090 (6)	0.49
O5'	1.1043 (17)	0.7267 (9)	0.0552 (4)	0.098 (5)	0.49
O6'	1.2196 (14)	0.8213 (13)	0.1110 (5)	0.062 (4)	0.49
S2	0.44554 (12)	0.37274 (10)	0.01070 (4)	0.0543 (3)
S3	0.80452 (12)	0.06702 (11)	0.24953 (4)	0.0596 (4)
N1	0.6125 (3)	0.3504 (2)	0.15510 (10)	0.0379 (8)
N2	0.8651 (3)	0.3501 (2)	0.18808 (9)	0.0340 (8)
N3	0.3647 (3)	0.0860 (2)	0.07490 (10)	0.0376 (8)
N4	0.6190 (3)	0.1063 (2)	0.10225 (10)	0.0380 (8)
O1	0.8137 (3)	0.5289 (2)	0.13567 (10)	0.0517 (8)
O2	0.6608 (3)	0.5981 (2)	0.16832 (9)	0.0503 (8)
O3	0.6430 (3)	0.7735 (2)	0.17169 (10)	0.0536 (8)
H3	0.6265	0.7173	0.1759	0.080*
O7	0.9416 (3)	0.3649 (2)	0.10612 (8)	0.0414 (7)
O8	0.6714 (3)	0.3728 (2)	0.07481 (8)	0.0419 (7)
O9	0.3053 (3)	0.0832 (2)	0.15678 (8)	0.0465 (8)
O10	0.5766 (3)	0.0727 (2)	0.18636 (8)	0.0456 (7)
O11	0.4550 (3)	−0.0882 (2)	0.12688 (10)	0.0479 (8)
H11A	0.502 (3)	−0.130 (2)	0.1408 (14)	0.072*
H11B	0.3755 (16)	−0.107 (3)	0.1216 (14)	0.072*
C1	0.7585 (4)	0.5997 (3)	0.14822 (12)	0.0350 (10)
C2	0.8096 (3)	0.6968 (3)	0.13858 (10)	0.0271 (8)
C3	0.7480 (4)	0.7787 (3)	0.15090 (11)	0.0345 (9)
C4	0.7951 (4)	0.8688 (3)	0.14194 (13)	0.0433 (11)
H4	0.7545	0.9236	0.1503	0.052*
C5	0.9019 (4)	0.8758 (3)	0.12069 (12)	0.0399 (10)
H5	0.9333	0.9358	0.1147	0.048*
C6	0.9641 (4)	0.7947 (3)	0.10800 (11)	0.0349 (9)
C7	0.9172 (3)	0.7066 (3)	0.11695 (11)	0.0301 (9)
H7	0.9582	0.6523	0.1084	0.036*
C8	1.0889 (5)	0.3758 (4)	0.05764 (15)	0.0643 (14)
F1	1.101 (2)	0.3695 (10)	0.0169 (3)	0.095 (4)	0.57
F2	1.1546 (19)	0.3001 (10)	0.0753 (4)	0.088 (4)	0.57
F3	1.1512 (17)	0.4521 (10)	0.0739 (5)	0.099 (5)	0.57
F1'	1.098 (3)	0.4106 (13)	0.0193 (4)	0.082 (5)	0.43
F2'	1.142 (3)	0.2892 (11)	0.0605 (5)	0.086 (5)	0.43
F3'	1.170 (2)	0.4291 (13)	0.0837 (6)	0.073 (4)	0.43
C9	0.9472 (4)	0.3745 (3)	0.06659 (12)	0.0396 (10)
C10	0.8456 (4)	0.3818 (3)	0.03400 (13)	0.0437 (11)
H10	0.8662	0.3897	0.0070	0.052*
C11	0.7108 (4)	0.3778 (3)	0.03929 (12)	0.0379 (10)
C12	0.6084 (4)	0.3775 (3)	0.00277 (12)	0.0402 (10)
C13	0.6200 (5)	0.3804 (3)	−0.03992 (13)	0.0511 (12)
H13	0.6998	0.3831	−0.0507	0.061*
C14	0.4932 (6)	0.3786 (4)	−0.06441 (15)	0.0690 (16)
H14	0.4804	0.3796	−0.0937	0.083*
C15	0.3929 (5)	0.3754 (4)	−0.04173 (16)	0.0671 (15)
H15	0.3040	0.3746	−0.0536	0.081*
C16	0.4872 (4)	0.3467 (3)	0.13751 (14)	0.0512 (12)
H16	0.4669	0.3556	0.1086	0.061*
C17	0.3841 (5)	0.3301 (4)	0.16059 (17)	0.0621 (14)
H17	0.2971	0.3268	0.1471	0.075*
C18	0.4113 (5)	0.3188 (4)	0.20292 (16)	0.0585 (13)
H18	0.3428	0.3093	0.2186	0.070*
C19	0.5428 (5)	0.3216 (3)	0.22279 (13)	0.0449 (11)
C20	0.5833 (6)	0.3104 (3)	0.26707 (14)	0.0576 (14)
H20	0.5189	0.3026	0.2845	0.069*
C21	0.7117 (6)	0.3108 (3)	0.28411 (14)	0.0555 (13)
H21	0.7351	0.3030	0.3130	0.067*
C22	0.8113 (5)	0.3231 (3)	0.25844 (12)	0.0430 (11)
C23	0.9487 (5)	0.3220 (3)	0.27299 (14)	0.0543 (13)
H23	0.9787	0.3115	0.3014	0.065*
C24	1.0368 (5)	0.3359 (3)	0.24632 (14)	0.0535 (12)
H24	1.1271	0.3358	0.2563	0.064*
C25	0.9924 (4)	0.3505 (3)	0.20353 (13)	0.0438 (11)
H25	1.0543	0.3607	0.1855	0.053*
C26	0.6394 (4)	0.3364 (3)	0.19722 (12)	0.0354 (9)
C27	0.7761 (4)	0.3371 (3)	0.21494 (12)	0.0347 (9)
C28	0.1600 (5)	0.0839 (4)	0.20556 (14)	0.0525 (12)
F4	0.0892 (18)	0.0111 (11)	0.1878 (6)	0.077 (4)	0.58
F5	0.1442 (15)	0.0911 (9)	0.2453 (3)	0.090 (4)	0.58
F6	0.0969 (16)	0.1583 (8)	0.1862 (4)	0.075 (3)	0.58
F4'	0.074 (3)	0.0309 (16)	0.1810 (7)	0.072 (5)	0.42
F5'	0.1507 (18)	0.0517 (10)	0.2441 (4)	0.060 (4)	0.42
F6'	0.121 (2)	0.1726 (10)	0.2015 (6)	0.084 (5)	0.42
C29	0.3010 (4)	0.0772 (3)	0.19592 (12)	0.0357 (9)
C30	0.4044 (4)	0.0690 (3)	0.22852 (12)	0.0392 (10)
H30	0.3852	0.0638	0.2558	0.047*
C31	0.5373 (4)	0.0681 (3)	0.22223 (12)	0.0364 (10)
C32	0.6427 (4)	0.0662 (3)	0.25847 (12)	0.0396 (10)
C33	0.6341 (5)	0.0678 (3)	0.30066 (13)	0.0499 (12)
H33	0.5547	0.0672	0.3117	0.060*
C34	0.7602 (6)	0.0705 (4)	0.32523 (16)	0.0662 (15)
H34	0.7732	0.0721	0.3545	0.079*
C35	0.8598 (5)	0.0705 (4)	0.30214 (16)	0.0654 (15)
H35	0.9490	0.0722	0.3136	0.079*
C36	0.2363 (4)	0.0735 (3)	0.06263 (13)	0.0475 (11)
H36	0.1824	0.0579	0.0826	0.057*
C37	0.1795 (5)	0.0829 (4)	0.02070 (14)	0.0534 (12)
H37	0.0885	0.0751	0.0130	0.064*
C38	0.2571 (5)	0.1036 (3)	−0.00897 (14)	0.0534 (13)
H38	0.2190	0.1111	−0.0369	0.064*
C39	0.3953 (5)	0.1137 (3)	0.00248 (13)	0.0437 (11)
C40	0.4855 (6)	0.1311 (3)	−0.02593 (14)	0.0541 (13)
H40	0.4542	0.1363	−0.0545	0.065*
C41	0.6167 (6)	0.1404 (3)	−0.01229 (15)	0.0561 (13)
H41	0.6742	0.1518	−0.0317	0.067*
C42	0.6687 (4)	0.1331 (3)	0.03145 (14)	0.0433 (11)
C43	0.8028 (5)	0.1443 (3)	0.04827 (17)	0.0557 (13)
H43	0.8657	0.1559	0.0307	0.067*
C44	0.8400 (5)	0.1380 (3)	0.09060 (16)	0.0522 (12)
H44	0.9284	0.1469	0.1020	0.063*
C45	0.7468 (4)	0.1185 (3)	0.11713 (15)	0.0460 (11)
H45	0.7746	0.1138	0.1460	0.055*
C46	0.4430 (4)	0.1046 (3)	0.04547 (12)	0.0347 (9)
C47	0.5808 (4)	0.1152 (3)	0.05989 (12)	0.0359 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0364 (3)	0.0394 (3)	0.0245 (3)	−0.0020 (2)	0.0034 (2)	0.0026 (2)
Cu2	0.0325 (3)	0.0538 (4)	0.0286 (3)	−0.0010 (2)	0.0032 (2)	0.0004 (2)
S1	0.0343 (6)	0.0815 (10)	0.0370 (6)	−0.0155 (6)	0.0111 (5)	0.0046 (6)
O4	0.042 (5)	0.164 (11)	0.025 (5)	−0.017 (8)	0.000 (5)	0.035 (6)
O5	0.103 (12)	0.073 (7)	0.141 (12)	0.018 (6)	0.095 (10)	0.005 (7)
O6	0.024 (6)	0.123 (13)	0.073 (7)	−0.011 (6)	0.003 (5)	−0.004 (8)
O4'	0.064 (7)	0.143 (12)	0.058 (9)	−0.031 (9)	−0.002 (9)	0.048 (8)
O5'	0.082 (9)	0.138 (11)	0.088 (8)	−0.048 (8)	0.057 (7)	−0.066 (8)
O6'	0.016 (5)	0.122 (12)	0.046 (5)	−0.008 (6)	0.002 (4)	0.015 (6)
S2	0.0474 (7)	0.0663 (9)	0.0456 (7)	0.0063 (6)	−0.0047 (6)	−0.0053 (6)
S3	0.0383 (7)	0.0812 (10)	0.0569 (8)	0.0012 (6)	−0.0007 (6)	−0.0141 (7)
N1	0.039 (2)	0.042 (2)	0.0331 (19)	−0.0034 (16)	0.0056 (16)	0.0024 (15)
N2	0.039 (2)	0.034 (2)	0.0292 (17)	−0.0026 (15)	0.0037 (15)	0.0023 (14)
N3	0.037 (2)	0.045 (2)	0.0307 (18)	−0.0011 (16)	0.0040 (16)	0.0022 (15)
N4	0.037 (2)	0.036 (2)	0.041 (2)	−0.0029 (16)	0.0076 (16)	−0.0016 (15)
O1	0.0504 (19)	0.0299 (18)	0.076 (2)	−0.0024 (15)	0.0125 (17)	0.0024 (15)
O2	0.0429 (18)	0.065 (2)	0.0458 (18)	−0.0118 (15)	0.0169 (15)	0.0105 (15)
O3	0.0431 (18)	0.060 (2)	0.064 (2)	0.0058 (16)	0.0293 (16)	0.0007 (18)
O7	0.0387 (17)	0.055 (2)	0.0308 (15)	0.0062 (14)	0.0046 (13)	−0.0001 (13)
O8	0.0387 (16)	0.060 (2)	0.0257 (14)	0.0012 (14)	0.0005 (12)	0.0030 (13)
O9	0.0350 (17)	0.072 (2)	0.0316 (16)	0.0038 (15)	0.0022 (13)	−0.0012 (14)
O10	0.0366 (17)	0.067 (2)	0.0323 (16)	−0.0003 (15)	0.0012 (13)	−0.0024 (14)
O11	0.0331 (17)	0.052 (2)	0.056 (2)	−0.0037 (15)	−0.0042 (16)	0.0086 (15)
C1	0.030 (2)	0.044 (3)	0.028 (2)	−0.0024 (19)	−0.0049 (18)	0.0080 (18)
C2	0.025 (2)	0.036 (2)	0.0186 (18)	−0.0011 (17)	−0.0018 (15)	0.0027 (15)
C3	0.026 (2)	0.048 (3)	0.030 (2)	0.0013 (19)	0.0071 (17)	−0.0015 (18)
C4	0.043 (3)	0.037 (3)	0.049 (3)	0.013 (2)	0.002 (2)	−0.004 (2)
C5	0.042 (3)	0.037 (3)	0.039 (2)	−0.009 (2)	0.000 (2)	0.0058 (19)
C6	0.027 (2)	0.048 (3)	0.028 (2)	−0.0068 (19)	−0.0010 (17)	0.0012 (18)
C7	0.025 (2)	0.040 (2)	0.0257 (19)	−0.0009 (17)	0.0036 (16)	−0.0035 (16)
C8	0.046 (3)	0.103 (5)	0.045 (3)	−0.003 (3)	0.012 (2)	−0.003 (3)
F1	0.053 (5)	0.183 (13)	0.052 (5)	0.000 (10)	0.020 (4)	−0.015 (6)
F2	0.055 (5)	0.141 (9)	0.067 (6)	0.037 (5)	0.007 (5)	−0.011 (5)
F3	0.067 (8)	0.111 (8)	0.117 (11)	−0.043 (7)	0.013 (6)	−0.012 (7)
F1'	0.062 (6)	0.129 (11)	0.061 (7)	−0.004 (9)	0.030 (6)	0.026 (7)
F2'	0.074 (9)	0.089 (8)	0.101 (12)	0.023 (6)	0.033 (10)	−0.014 (7)
F3'	0.044 (6)	0.115 (10)	0.059 (6)	−0.007 (6)	0.006 (5)	−0.003 (7)
C9	0.047 (3)	0.040 (3)	0.033 (2)	−0.002 (2)	0.010 (2)	0.0006 (18)
C10	0.044 (3)	0.056 (3)	0.031 (2)	−0.006 (2)	0.005 (2)	0.002 (2)
C11	0.049 (3)	0.036 (2)	0.028 (2)	0.002 (2)	0.0032 (19)	0.0016 (17)
C12	0.047 (3)	0.042 (3)	0.030 (2)	0.006 (2)	−0.0005 (19)	−0.0012 (18)
C13	0.061 (3)	0.058 (3)	0.030 (2)	0.005 (2)	−0.007 (2)	0.002 (2)
C14	0.081 (4)	0.088 (4)	0.030 (3)	0.010 (3)	−0.017 (3)	−0.001 (3)
C15	0.055 (3)	0.086 (4)	0.052 (3)	0.015 (3)	−0.019 (3)	−0.005 (3)
C16	0.039 (3)	0.067 (3)	0.046 (3)	−0.009 (2)	0.000 (2)	0.001 (2)
C17	0.039 (3)	0.076 (4)	0.073 (4)	−0.008 (3)	0.011 (3)	−0.004 (3)
C18	0.050 (3)	0.070 (4)	0.060 (3)	−0.013 (3)	0.025 (3)	−0.005 (3)
C19	0.052 (3)	0.041 (3)	0.046 (3)	−0.009 (2)	0.021 (2)	−0.003 (2)
C20	0.079 (4)	0.060 (3)	0.042 (3)	−0.013 (3)	0.033 (3)	−0.002 (2)
C21	0.089 (4)	0.052 (3)	0.027 (2)	−0.008 (3)	0.015 (3)	0.002 (2)
C22	0.065 (3)	0.037 (3)	0.026 (2)	−0.005 (2)	0.004 (2)	0.0015 (18)
C23	0.072 (4)	0.055 (3)	0.032 (2)	−0.001 (3)	−0.006 (2)	0.000 (2)
C24	0.051 (3)	0.063 (3)	0.042 (3)	0.001 (2)	−0.008 (2)	0.000 (2)
C25	0.041 (3)	0.052 (3)	0.037 (2)	0.000 (2)	0.003 (2)	0.002 (2)
C26	0.044 (3)	0.031 (2)	0.033 (2)	−0.0052 (19)	0.0112 (19)	−0.0002 (17)
C27	0.049 (3)	0.025 (2)	0.030 (2)	−0.0068 (19)	0.0058 (19)	−0.0042 (16)
C28	0.043 (3)	0.068 (3)	0.048 (3)	0.000 (3)	0.012 (2)	−0.004 (3)
F4	0.050 (7)	0.075 (6)	0.106 (10)	−0.015 (5)	0.010 (5)	0.006 (5)
F5	0.060 (5)	0.168 (11)	0.043 (4)	0.028 (7)	0.012 (3)	−0.024 (5)
F6	0.055 (5)	0.087 (7)	0.081 (6)	0.024 (5)	0.009 (4)	0.004 (4)
F4'	0.045 (7)	0.118 (13)	0.049 (6)	−0.013 (9)	−0.005 (5)	−0.024 (9)
F5'	0.041 (6)	0.089 (8)	0.059 (6)	−0.006 (6)	0.032 (4)	−0.003 (5)
F6'	0.061 (9)	0.055 (6)	0.142 (14)	0.028 (5)	0.031 (9)	−0.010 (7)
C29	0.035 (2)	0.035 (2)	0.037 (2)	0.0028 (18)	0.0071 (19)	−0.0040 (18)
C30	0.042 (3)	0.046 (3)	0.030 (2)	−0.001 (2)	0.0055 (19)	−0.0014 (18)
C31	0.041 (2)	0.036 (2)	0.031 (2)	0.0011 (19)	0.0012 (19)	−0.0071 (17)
C32	0.038 (2)	0.041 (3)	0.037 (2)	0.0031 (19)	−0.0011 (19)	−0.0031 (19)
C33	0.046 (3)	0.060 (3)	0.040 (3)	0.003 (2)	−0.005 (2)	0.001 (2)
C34	0.073 (4)	0.076 (4)	0.043 (3)	0.004 (3)	−0.013 (3)	0.001 (3)
C35	0.047 (3)	0.076 (4)	0.063 (3)	0.002 (3)	−0.024 (3)	−0.008 (3)
C36	0.037 (3)	0.066 (3)	0.037 (2)	0.001 (2)	−0.001 (2)	0.002 (2)
C37	0.044 (3)	0.065 (3)	0.047 (3)	0.000 (2)	−0.008 (2)	0.002 (2)
C38	0.067 (3)	0.055 (3)	0.032 (2)	0.006 (3)	−0.010 (2)	0.004 (2)
C39	0.062 (3)	0.035 (3)	0.034 (2)	−0.001 (2)	0.006 (2)	−0.0022 (18)
C40	0.084 (4)	0.047 (3)	0.033 (2)	−0.006 (3)	0.017 (3)	0.001 (2)
C41	0.079 (4)	0.045 (3)	0.051 (3)	−0.001 (3)	0.033 (3)	0.001 (2)
C42	0.048 (3)	0.033 (3)	0.052 (3)	0.003 (2)	0.020 (2)	0.002 (2)
C43	0.053 (3)	0.039 (3)	0.082 (4)	−0.001 (2)	0.034 (3)	0.003 (2)
C44	0.039 (3)	0.046 (3)	0.073 (3)	−0.003 (2)	0.011 (3)	0.005 (2)
C45	0.039 (3)	0.042 (3)	0.057 (3)	0.000 (2)	0.005 (2)	0.002 (2)
C46	0.045 (3)	0.025 (2)	0.033 (2)	0.0001 (18)	0.0032 (19)	0.0019 (17)
C47	0.047 (3)	0.027 (2)	0.036 (2)	−0.0002 (19)	0.013 (2)	−0.0039 (17)

Geometric parameters (Å, º) top

Cu1—O8	1.914 (3)	C13—H13	0.9300
Cu1—O7	1.938 (3)	C14—C15	1.342 (7)
Cu1—N2	2.007 (3)	C14—H14	0.9300
Cu1—N1	2.019 (3)	C15—H15	0.9300
Cu1—O1	2.157 (3)	C16—C17	1.393 (6)
Cu2—O9	1.920 (3)	C16—H16	0.9300
Cu2—O10	1.927 (3)	C17—C18	1.357 (6)
Cu2—N3	1.985 (3)	C17—H17	0.9300
Cu2—N4	2.015 (3)	C18—C19	1.398 (6)
Cu2—O11	2.255 (3)	C18—H18	0.9300
S1—O5'	1.398 (10)	C19—C26	1.389 (5)
S1—O4	1.409 (10)	C19—C20	1.430 (6)
S1—O6'	1.424 (10)	C20—C21	1.342 (7)
S1—O6	1.432 (11)	C20—H20	0.9300
S1—O4'	1.449 (11)	C21—C22	1.411 (6)
S1—O5	1.453 (9)	C21—H21	0.9300
S1—C6	1.773 (4)	C22—C27	1.404 (5)
S2—C15	1.691 (5)	C22—C23	1.410 (6)
S2—C12	1.718 (4)	C23—C24	1.344 (6)
S3—C35	1.702 (5)	C23—H23	0.9300
S3—C32	1.716 (4)	C24—C25	1.398 (6)
N1—C16	1.319 (5)	C24—H24	0.9300
N1—C26	1.355 (5)	C25—H25	0.9300
N2—C25	1.319 (5)	C26—C27	1.426 (5)
N2—C27	1.354 (5)	C28—F6'	1.305 (12)
N3—C36	1.322 (5)	C28—F5	1.315 (9)
N3—C46	1.350 (5)	C28—F4'	1.318 (12)
N4—C45	1.330 (5)	C28—F4	1.328 (10)
N4—C47	1.365 (5)	C28—F6	1.330 (10)
O1—C1	1.236 (5)	C28—F5'	1.333 (11)
O2—C1	1.266 (5)	C28—C29	1.517 (6)
O3—C3	1.345 (4)	C29—C30	1.377 (5)
O3—H3	0.8200	C30—C31	1.399 (5)
O7—C9	1.287 (4)	C30—H30	0.9300
O8—C11	1.267 (4)	C31—C32	1.463 (5)
O9—C29	1.268 (4)	C32—C33	1.372 (6)
O10—C31	1.277 (4)	C33—C34	1.406 (6)
O11—H11A	0.844 (10)	C33—H33	0.9300
O11—H11B	0.846 (10)	C34—C35	1.344 (7)
C1—C2	1.504 (5)	C34—H34	0.9300
C2—C7	1.390 (5)	C35—H35	0.9300
C2—C3	1.394 (5)	C36—C37	1.392 (6)
C3—C4	1.395 (6)	C36—H36	0.9300
C4—C5	1.372 (6)	C37—C38	1.357 (6)
C4—H4	0.9300	C37—H37	0.9300
C5—C6	1.390 (6)	C38—C39	1.411 (6)
C5—H5	0.9300	C38—H38	0.9300
C6—C7	1.369 (5)	C39—C46	1.401 (5)
C7—H7	0.9300	C39—C40	1.410 (6)
C8—F3	1.311 (11)	C40—C41	1.350 (7)
C8—F3'	1.318 (12)	C40—H40	0.9300
C8—F2'	1.324 (12)	C41—C42	1.431 (6)
C8—F2	1.335 (11)	C41—H41	0.9300
C8—F1	1.335 (10)	C42—C47	1.394 (5)
C8—F1'	1.340 (12)	C42—C43	1.403 (6)
C8—C9	1.515 (6)	C43—C44	1.360 (6)
C9—C10	1.363 (5)	C43—H43	0.9300
C10—C11	1.411 (6)	C44—C45	1.395 (6)
C10—H10	0.9300	C44—H44	0.9300
C11—C12	1.451 (5)	C45—H45	0.9300
C12—C13	1.395 (5)	C46—C47	1.421 (5)
C13—C14	1.411 (6)

O8—Cu1—O7	92.89 (11)	C15—C14—C13	114.0 (4)
O8—Cu1—N2	165.17 (13)	C15—C14—H14	123.0
O7—Cu1—N2	93.02 (12)	C13—C14—H14	123.0
O8—Cu1—N1	88.79 (12)	C14—C15—S2	112.8 (4)
O7—Cu1—N1	163.75 (13)	C14—C15—H15	123.6
N2—Cu1—N1	81.80 (13)	S2—C15—H15	123.6
O8—Cu1—O1	100.83 (12)	N1—C16—C17	122.5 (4)
O7—Cu1—O1	88.87 (12)	N1—C16—H16	118.7
N2—Cu1—O1	92.88 (12)	C17—C16—H16	118.7
N1—Cu1—O1	106.70 (13)	C18—C17—C16	119.7 (5)
O9—Cu2—O10	93.05 (11)	C18—C17—H17	120.2
O9—Cu2—N3	91.02 (12)	C16—C17—H17	120.2
O10—Cu2—N3	172.67 (13)	C17—C18—C19	119.6 (4)
O9—Cu2—N4	160.98 (14)	C17—C18—H18	120.2
O10—Cu2—N4	92.10 (13)	C19—C18—H18	120.2
N3—Cu2—N4	82.13 (13)	C26—C19—C18	116.8 (4)
O9—Cu2—O11	94.45 (12)	C26—C19—C20	118.7 (4)
O10—Cu2—O11	95.06 (12)	C18—C19—C20	124.6 (4)
N3—Cu2—O11	90.70 (13)	C21—C20—C19	121.7 (4)
N4—Cu2—O11	103.31 (12)	C21—C20—H20	119.1
O5'—S1—O4	86.0 (8)	C19—C20—H20	119.1
O5'—S1—O6'	116.0 (9)	C20—C21—C22	120.4 (4)
O4—S1—O6'	126.4 (12)	C20—C21—H21	119.8
O5'—S1—O6	137.8 (9)	C22—C21—H21	119.8
O4—S1—O6	113.2 (11)	C27—C22—C23	115.2 (4)
O6'—S1—O6	22.7 (11)	C27—C22—C21	119.9 (4)
O5'—S1—O4'	111.5 (8)	C23—C22—C21	124.8 (4)
O4—S1—O4'	25.8 (9)	C24—C23—C22	120.8 (4)
O6'—S1—O4'	109.1 (11)	C24—C23—H23	119.6
O6—S1—O4'	91.0 (10)	C22—C23—H23	119.6
O5'—S1—O5	31.8 (7)	C23—C24—C25	119.9 (4)
O4—S1—O5	116.0 (8)	C23—C24—H24	120.0
O6'—S1—O5	88.5 (9)	C25—C24—H24	120.0
O6—S1—O5	111.1 (8)	N2—C25—C24	121.8 (4)
O4'—S1—O5	140.1 (8)	N2—C25—H25	119.1
O5'—S1—C6	107.0 (7)	C24—C25—H25	119.1
O4—S1—C6	108.9 (9)	N1—C26—C19	123.8 (4)
O6'—S1—C6	109.5 (8)	N1—C26—C27	116.1 (3)
O6—S1—C6	101.7 (9)	C19—C26—C27	120.1 (4)
O4'—S1—C6	102.8 (10)	N2—C27—C22	123.9 (4)
O5—S1—C6	104.5 (6)	N2—C27—C26	117.0 (3)
C15—S2—C12	91.3 (2)	C22—C27—C26	119.2 (4)
C35—S3—C32	91.1 (2)	F6'—C28—F5	86.7 (10)
C16—N1—C26	117.6 (4)	F6'—C28—F4'	108.1 (15)
C16—N1—Cu1	130.0 (3)	F5—C28—F4'	117.3 (14)
C26—N1—Cu1	112.4 (3)	F6'—C28—F4	123.3 (13)
C25—N2—C27	118.3 (3)	F5—C28—F4	109.8 (12)
C25—N2—Cu1	129.1 (3)	F4'—C28—F4	16.2 (19)
C27—N2—Cu1	112.3 (3)	F6'—C28—F6	24.3 (10)
C36—N3—C46	118.6 (4)	F5—C28—F6	105.9 (9)
C36—N3—Cu2	128.2 (3)	F4'—C28—F6	85.9 (14)
C46—N3—Cu2	113.1 (3)	F4—C28—F6	101.9 (11)
C45—N4—C47	117.8 (4)	F6'—C28—F5'	110.6 (12)
C45—N4—Cu2	130.3 (3)	F5—C28—F5'	24.3 (10)
C47—N4—Cu2	111.9 (3)	F4'—C28—F5'	103.4 (14)
C1—O1—Cu1	137.7 (3)	F4—C28—F5'	91.7 (12)
C3—O3—H3	109.5	F6—C28—F5'	127.1 (10)
C9—O7—Cu1	122.3 (3)	F6'—C28—C29	108.8 (12)
C11—O8—Cu1	127.6 (3)	F5—C28—C29	117.3 (8)
C29—O9—Cu2	123.9 (3)	F4'—C28—C29	114.2 (13)
C31—O10—Cu2	126.3 (3)	F4—C28—C29	109.6 (10)
Cu2—O11—H11A	129 (3)	F6—C28—C29	111.1 (9)
Cu2—O11—H11B	111 (3)	F5'—C28—C29	111.6 (8)
H11A—O11—H11B	110 (2)	O9—C29—C30	128.7 (4)
O1—C1—O2	125.7 (4)	O9—C29—C28	111.8 (4)
O1—C1—C2	118.0 (4)	C30—C29—C28	119.5 (4)
O2—C1—C2	116.3 (4)	C29—C30—C31	122.7 (4)
C7—C2—C3	118.8 (4)	C29—C30—H30	118.7
C7—C2—C1	121.1 (3)	C31—C30—H30	118.7
C3—C2—C1	120.1 (3)	O10—C31—C30	124.7 (4)
O3—C3—C2	121.4 (4)	O10—C31—C32	115.3 (4)
O3—C3—C4	118.4 (4)	C30—C31—C32	119.9 (4)
C2—C3—C4	120.2 (3)	C33—C32—C31	129.8 (4)
C5—C4—C3	119.3 (4)	C33—C32—S3	111.6 (3)
C5—C4—H4	120.3	C31—C32—S3	118.5 (3)
C3—C4—H4	120.3	C32—C33—C34	111.7 (4)
C4—C5—C6	121.2 (4)	C32—C33—H33	124.2
C4—C5—H5	119.4	C34—C33—H33	124.2
C6—C5—H5	119.4	C35—C34—C33	113.1 (5)
C7—C6—C5	119.0 (4)	C35—C34—H34	123.4
C7—C6—S1	121.1 (3)	C33—C34—H34	123.4
C5—C6—S1	119.9 (3)	C34—C35—S3	112.5 (4)
C6—C7—C2	121.4 (4)	C34—C35—H35	123.8
C6—C7—H7	119.3	S3—C35—H35	123.8
C2—C7—H7	119.3	N3—C36—C37	121.8 (4)
F3—C8—F3'	20.7 (14)	N3—C36—H36	119.1
F3—C8—F2'	123.5 (14)	C37—C36—H36	119.1
F3'—C8—F2'	105.3 (14)	C38—C37—C36	119.9 (4)
F3—C8—F2	107.2 (11)	C38—C37—H37	120.1
F3'—C8—F2	87.2 (12)	C36—C37—H37	120.1
F2'—C8—F2	21.6 (10)	C37—C38—C39	120.1 (4)
F3—C8—F1	109.5 (12)	C37—C38—H38	119.9
F3'—C8—F1	121.3 (13)	C39—C38—H38	119.9
F2'—C8—F1	84.9 (11)	C46—C39—C40	119.3 (4)
F2—C8—F1	104.4 (10)	C46—C39—C38	115.8 (4)
F3—C8—F1'	88.6 (13)	C40—C39—C38	124.8 (4)
F3'—C8—F1'	104.9 (15)	C41—C40—C39	121.1 (4)
F2'—C8—F1'	108.3 (13)	C41—C40—H40	119.5
F2—C8—F1'	125.5 (13)	C39—C40—H40	119.5
F1—C8—F1'	25.1 (12)	C40—C41—C42	121.2 (4)
F3—C8—C9	110.8 (10)	C40—C41—H41	119.4
F3'—C8—C9	114.4 (11)	C42—C41—H41	119.4
F2'—C8—C9	111.3 (13)	C47—C42—C43	116.9 (4)
F2—C8—C9	110.0 (10)	C47—C42—C41	118.4 (4)
F1—C8—C9	114.5 (10)	C43—C42—C41	124.7 (4)
F1'—C8—C9	112.1 (13)	C44—C43—C42	119.3 (4)
O7—C9—C10	128.8 (4)	C44—C43—H43	120.3
O7—C9—C8	111.8 (4)	C42—C43—H43	120.3
C10—C9—C8	119.4 (4)	C43—C44—C45	120.7 (4)
C9—C10—C11	123.2 (4)	C43—C44—H44	119.7
C9—C10—H10	118.4	C45—C44—H44	119.7
C11—C10—H10	118.4	N4—C45—C44	121.7 (4)
O8—C11—C10	123.7 (4)	N4—C45—H45	119.2
O8—C11—C12	116.3 (4)	C44—C45—H45	119.2
C10—C11—C12	120.0 (4)	N3—C46—C39	123.6 (4)
C13—C12—C11	129.8 (4)	N3—C46—C47	116.8 (3)
C13—C12—S2	111.8 (3)	C39—C46—C47	119.6 (4)
C11—C12—S2	118.4 (3)	N4—C47—C42	123.6 (4)
C12—C13—C14	110.1 (4)	N4—C47—C46	116.0 (4)
C12—C13—H13	124.9	C42—C47—C46	120.4 (4)
C14—C13—H13	124.9

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O2	0.82	1.73	2.466 (4)	148
O11—H11A···O3ⁱ	0.84 (1)	2.11 (1)	2.947 (4)	172 (4)
O11—H11B···O6′ⁱⁱ	0.85 (1)	1.87 (2)	2.695 (16)	166 (4)
O11—H11B···O6ⁱⁱ	0.85 (1)	1.89 (2)	2.735 (15)	177 (5)

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

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		CIF
		SGML
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Aqua­(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-theno­yl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-theno­yl)acetonato]cuprate(II)

Supporting information

Key indicators

checkCIF/PLATON results

Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]cuprate(II)