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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000591
loop_
_publ_author_name
'Kawata, T.'
'Ohba, S.'
'Tokii, T.'
'Muto, Y.'
'Kato, M.'
_publ_section_title
;
 Structures of aqua and pyridine adducts of dimeric copper(II)
 2-chlorobenzoate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1590
_journal_page_last               1594
_journal_paper_doi               10.1107/S010827019200129X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C19 H13 Cl2 Cu1 N1 O4),2(C1 Cl4)'
_chemical_formula_sum            'C40 H26 Cl12 Cu2 N2 O8'
_chemical_formula_weight         1215.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.365(3)
_cell_length_b                   10.6880(10)
_cell_length_c                   20.542(2)
_cell_volume                     5051.5(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.533
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_F_000             2424
_cod_data_source_file            as0583.cif
_cod_data_source_block           as0583b
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        5051.5(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2000591
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cu(1) .24066(4) .22499(9) .27069(5) .0341 0
Cu(2) .26599(4) -.00077(9) .22672(5) .0342 0
Cl(1) .39590(10) .0727(3) .44430(10) .0953 0
Cl(2) .38640(10) .1404(3) .0906(2) .1044 0
Cl(3) .11360(10) .1735(3) .05480(10) .0860 0
Cl(4) .11700(10) .0375(3) .39750(10) .0900 0
O(1) .3242(2) .2330(5) .3090(2) .0461 0
O(2) .2597(2) .2842(5) .1859(2) .0495 0
O(3) .1608(2) .1864(5) .2256(3) .0503 0
O(4) .2274(2) .1229(4) .3478(2) .0424 0
O(5) .3458(2) .0488(5) .2690(3) .0513 0
O(6) .2761(2) .0922(5) .1478(2) .0485 0
O(7) .1814(2) -.0069(5) .1920(2) .0456 0
O(8) .2518(2) -.0630(5) .3120(2) .0490 0
N(1) .2178(3) .4026(6) .3083(3) .0428 0
N(2) .2910(3) -.1752(5) .1881(3) .0369 0
C(1) .3588(3) .1465(7) .3003(3) .0403 0
C(2) .4213(4) .1660(8) .3295(4) .0465 0
C(3) .4433(4) .1302(8) .3950(4) .0562 0
C(4) .5011(4) .1404(9) .4220(5) .0726 1
C(5) .5382(4) .1860(10) .3846(5) .0887 1
C(6) .5182(4) .2210(10) .3187(5) .0807 1
C(7) .4601(3) .2099(9) .2909(4) .0693 1
C(8) .2729(3) .2089(7) .1424(3) .0430 0
C(9) .2843(3) .2690(8) .0798(3) .0405 0
C(10) .3319(4) .2404(8) .0528(4) .0592 0
C(11) .3422(4) .2970(10) -.0061(4) .0791 1
C(12) .3011(5) .3780(10) -.0360(4) .0888 1
C(13) .2550(5) .4103(9) -.0089(4) .0788 1
C(14) .2439(4) .3567(8) .0483(4) .0627 1
C(15) .1477(3) .0844(8) .1958(3) .0444 0
C(16) .0856(3) .0722(8) .1658(4) .0447 0
C(17) .0663(4) .1091(8) .1000(4) .0592 0
C(18) .0079(4) .0992(9) .0701(4) .0700 1
C(19) -.0304(4) .0460(10) .1068(5) .0841 1
C(20) -.0125(4) .0080(10) .1719(5) .0941 1
C(21) .0457(4) .0180(10) .1993(4) .0716 1
C(22) .2354(3) .0093(7) .3537(3) .0349 0
C(23) .2272(3) -.0528(7) .4173(3) .0399 0
C(24) .1755(4) -.0476(7) .4404(4) .0479 0
C(25) .1671(4) -.1135(8) .4972(4) .0630 1
C(26) .2111(4) -.1814(9) .5309(4) .0643 1
C(27) .2635(4) -.1878(9) .5100(4) .0676 1
C(28) .2721(4) -.1278(8) .4520(4) .0532 1
C(29) .2571(4) .4901(8) .3265(5) .0657 1
C(30) .2421(4) .6036(9) .3543(5) .0927 1
C(31) .1868(5) .6216(9) .3620(5) .0934 1
C(32) .1468(4) .5330(10) .3434(6) .1039 1
C(33) .1641(4) .4232(9) .3174(5) .0771 1
C(34) .2615(3) -.2806(8) .1914(4) .0548 1
C(35) .2762(4) -.3917(8) .1652(5) .0821 1
C(36) .3223(4) -.3933(9) .1338(5) .0877 1
C(37) .3537(4) -.2892(9) .1298(5) .0744 1
C(38) .3366(3) -.1804(8) .1584(4) .0511 1
Cl(5) .3970(2) -.2265(5) .3296(2) .1898 0
Cl(6) .4225(2) -.3426(4) .4485(2) .2137 0
Cl(7) .4412(2) -.4739(5) .3417(3) .2332 0
Cl(8) .5105(2) -.2641(5) .3874(3) .2599 0
Cl(9) .5931(2) -.2081(5) .1659(2) .1969 0
Cl(10) .5013(2) -.1278(5) .0704(2) .2120 0
Cl(11) .5022(2) -.0734(5) .2024(2) .2196 0
Cl(12) .5796(3) .0425(6) .1370(3) .3564 0
C(39) .4448(5) -.3290(10) .3730(5) .1102 0
C(40) .5456(6) -.0860(10) .1426(5) .1378 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cu(2) Cu(1) O(1) 85.0(2)
Cu(2) Cu(1) O(2) 83.9(2)
Cu(2) Cu(1) O(3) 84.2(2)
Cu(2) Cu(1) O(4) 81.30(10)
Cu(2) Cu(1) N(1) 177.6(2)
O(1) Cu(1) O(2) 88.8(2)
O(1) Cu(1) O(3) 169.2(2)
O(1) Cu(1) O(4) 89.2(2)
O(1) Cu(1) N(1) 96.2(2)
O(2) Cu(1) O(3) 89.6(2)
O(2) Cu(1) O(4) 165.2(2)
O(2) Cu(1) N(1) 98.2(2)
O(3) Cu(1) O(4) 89.7(2)
O(3) Cu(1) N(1) 94.6(2)
O(4) Cu(1) N(1) 96.6(2)
Cu(1) Cu(2) O(5) 81.8(2)
Cu(1) Cu(2) O(6) 83.5(2)
Cu(1) Cu(2) O(7) 83.4(2)
Cu(1) Cu(2) O(8) 85.5(2)
Cu(1) Cu(2) N(2) 175.8(2)
O(5) Cu(2) O(6) 89.3(2)
O(5) Cu(2) O(7) 165.3(2)
O(5) Cu(2) O(8) 89.5(2)
O(5) Cu(2) N(2) 95.6(2)
O(6) Cu(2) O(7) 88.6(2)
O(6) Cu(2) O(8) 169.0(2)
O(6) Cu(2) N(2) 93.2(2)
O(7) Cu(2) O(8) 89.8(2)
O(7) Cu(2) N(2) 99.0(2)
O(8) Cu(2) N(2) 97.8(2)
Cu(1) O(1) C(1) 121.6(5)
Cu(1) O(2) C(8) 122.2(5)
Cu(1) O(3) C(15) 122.5(5)
Cu(1) O(4) C(22) 125.2(5)
Cu(2) O(5) C(1) 125.4(5)
Cu(2) O(6) C(8) 124.6(5)
Cu(2) O(7) C(15) 123.0(5)
Cu(2) O(8) C(22) 121.2(5)
O(1) C(1) O(5) 126.0(7)
O(1) C(1) C(2) 116.5(7)
O(5) C(1) C(2) 117.5(7)
C(1) C(2) C(3) 121.0(7)
C(1) C(2) C(7) 120.6(7)
C(3) C(2) C(7) 118.2(7)
Cl(1) C(3) C(2) 119.4(6)
Cl(1) C(3) C(4) 118.3(7)
O(2) C(8) O(6) 125.5(7)
O(2) C(8) C(9) 115.4(7)
O(6) C(8) C(9) 119.0(7)
C(8) C(9) C(10) 122.2(7)
C(8) C(9) C(14) 118.3(7)
C(10) C(9) C(14) 119.5(7)
Cl(2) C(10) C(9) 122.9(6)
Cl(2) C(10) C(11) 115.1(7)
O(3) C(15) O(7) 126.6(7)
O(3) C(15) C(16) 114.5(7)
O(7) C(15) C(16) 118.8(7)
C(15) C(16) C(17) 120.3(8)
C(15) C(16) C(21) 121.8(7)
C(17) C(16) C(21) 117.8(7)
Cl(3) C(17) C(16) 120.4(6)
Cl(3) C(17) C(18) 117.8(7)
O(4) C(22) O(8) 126.6(7)
O(4) C(22) C(23) 118.7(7)
O(8) C(22) C(23) 114.7(7)
C(22) C(23) C(24) 122.3(7)
C(22) C(23) C(28) 119.4(7)
C(24) C(23) C(28) 118.1(7)
Cl(4) C(24) C(23) 120.3(6)
Cl(4) C(24) C(25) 118.0(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) O(1) 1.975(5)
Cu(1) O(2) 1.975(5)
Cu(1) O(3) 1.978(5)
Cu(1) O(4) 1.991(5)
Cu(1) N(1) 2.151(6)
Cu(2) O(5) 1.987(5)
Cu(2) O(6) 1.950(5)
Cu(2) O(7) 1.982(5)
Cu(2) O(8) 1.956(5)
Cu(2) N(2) 2.146(6)
Cl(1) C(3) 1.740(10)
Cl(2) C(10) 1.739(9)
Cl(3) C(17) 1.710(10)
Cl(4) C(24) 1.747(8)
O(1) C(1) 1.260(10)
O(2) C(8) 1.280(9)
O(3) C(15) 1.260(9)
O(4) C(22) 1.230(9)
O(5) C(1) 1.236(9)
O(6) C(8) 1.253(9)
O(7) C(15) 1.260(10)
O(8) C(22) 1.261(9)
C(1) C(2) 1.490(10)
C(8) C(9) 1.500(10)
C(15) C(16) 1.480(10)
C(22) C(23) 1.510(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053419
