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#$Date: 2023-01-21 10:25:30 +0200 (Sat, 21 Jan 2023) $
#$Revision: 280489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106516.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106516
loop_
_publ_author_name
'Liu, Zheng-Jun'
'Chen, Xiao-Miao'
'Deng, Tao-Li'
_publ_section_title
;
 Crystal structure of poly-[diaqua-bis(μ-4,4′-bipyridine-κ2
 N:N′)cobalt(II)] bis(4-chlorobenzenesulfonate) --
 4,4′-bipyridine -- water (1/1/2), C42H40Cl2CoN6O10S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              297
_journal_page_last               299
_journal_paper_doi               10.1515/ncrs-2016-0248
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C42 H40 Cl2 Co N6 O10 S2'
_chemical_formula_weight         982.75
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.314(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.447(6)
_cell_length_b                   11.467(4)
_cell_length_c                   22.691(4)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.20
_cell_volume                     4310(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)[12]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[12]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10648
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                3083
_reflns_number_total             3794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0248_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               8106516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78010(4) 0.66901(5) 0.38293(3) 0.03736(17) Uani 1 1 d . . .
Cl1 Cl 1.08265(4) 0.63529(7) 0.61815(3) 0.0642(2) Uani 1 1 d . . .
Co1 Co 0.5000 0.48885(3) 0.2500 0.02326(13) Uani 1 2 d S . .
N1 N 0.50172(11) 0.49071(15) 0.15611(8) 0.0287(4) Uani 1 1 d . . .
N2 N 0.5000 0.6812(2) 0.2500 0.0271(6) Uani 1 2 d S . .
N3 N 0.5000 1.2982(2) 0.2500 0.0288(6) Uani 1 2 d S . .
N4 N 0.22995(15) 0.5869(2) 0.36272(13) 0.0624(7) Uani 1 1 d . . .
O3 O 0.73339(12) 0.76630(18) 0.39141(10) 0.0685(6) Uani 1 1 d . . .
O1W O 0.37371(10) 0.48309(14) 0.21852(9) 0.0333(4) Uani 1 1 d . . .
O1 O 0.80551(12) 0.6802(2) 0.32935(9) 0.0658(6) Uani 1 1 d . . .
O2W O 0.72480(16) 0.4195(3) 0.21855(13) 0.0687(7) Uani 1 1 d . . .
O2 O 0.73995(11) 0.56003(17) 0.38536(8) 0.0593(5) Uani 1 1 d . . .
C1 C 0.45029(15) 0.4281(2) 0.11231(11) 0.0445(6) Uani 1 1 d . . .
H1A H 0.4137 0.3811 0.1235 0.053 Uiso 1 1 calc R . .
C2 C 0.44792(16) 0.4285(2) 0.05164(11) 0.0474(7) Uani 1 1 d . . .
H2A H 0.4107 0.3820 0.0229 0.057 Uiso 1 1 calc R . .
C3 C 0.50065(13) 0.49791(18) 0.03268(10) 0.0289(5) Uani 1 1 d . . .
C4 C 0.55457(14) 0.5618(2) 0.07868(10) 0.0381(6) Uani 1 1 d . . .
H4A H 0.5922 0.6091 0.0690 0.046 Uiso 1 1 calc R . .
C5 C 0.55303(14) 0.5559(2) 0.13835(10) 0.0371(6) Uani 1 1 d . . .
H5A H 0.5902 0.6004 0.1683 0.045 Uiso 1 1 calc R . .
C6 C 0.56777(13) 0.74241(19) 0.27193(11) 0.0344(5) Uani 1 1 d . . .
H6A H 0.6161 0.7020 0.2878 0.041 Uiso 1 1 calc R . .
C7 C 0.57010(13) 0.86225(19) 0.27235(11) 0.0359(6) Uani 1 1 d . . .
H7A H 0.6193 0.9008 0.2878 0.043 Uiso 1 1 calc R . .
C8 C 0.5000 0.9250(2) 0.2500 0.0277(7) Uani 1 2 d S . .
C9 C 0.5000 1.0539(3) 0.2500 0.0279(7) Uani 1 2 d S . .
C10 C 0.55676(13) 1.11703(19) 0.23239(11) 0.0330(5) Uani 1 1 d . . .
H10A H 0.5966 1.0786 0.2207 0.040 Uiso 1 1 calc R . .
C11 C 0.55398(13) 1.23672(19) 0.23221(11) 0.0318(5) Uani 1 1 d . . .
H11A H 0.5918 1.2772 0.2190 0.038 Uiso 1 1 calc R . .
C12 C 0.2287(2) 0.5372(3) 0.41559(17) 0.0676(9) Uani 1 1 d . . .
H12A H 0.2232 0.4566 0.4160 0.081 Uiso 1 1 calc R . .
C13 C 0.23493(18) 0.5966(2) 0.46907(15) 0.0611(8) Uani 1 1 d . . .
H13A H 0.2325 0.5565 0.5041 0.073 Uiso 1 1 calc R . .
C14 C 0.24480(15) 0.7159(2) 0.47130(13) 0.0458(6) Uani 1 1 d . . .
C15 C 0.24507(16) 0.7681(3) 0.41627(14) 0.0539(7) Uani 1 1 d . . .
H15A H 0.2505 0.8486 0.4145 0.065 Uiso 1 1 calc R . .
C16 C 0.23737(17) 0.7016(3) 0.36426(15) 0.0603(8) Uani 1 1 d . . .
H16A H 0.2374 0.7396 0.3281 0.072 Uiso 1 1 calc R . .
C17 C 0.86789(14) 0.6675(2) 0.44835(11) 0.0356(5) Uani 1 1 d . . .
C18 C 0.86037(16) 0.6801(3) 0.50622(12) 0.0511(7) Uani 1 1 d . . .
H18A H 0.8097 0.6940 0.5102 0.061 Uiso 1 1 calc R . .
C19 C 0.92624(17) 0.6728(3) 0.55846(13) 0.0544(7) Uani 1 1 d . . .
H19A H 0.9206 0.6817 0.5976 0.065 Uiso 1 1 calc R . .
C20 C 1.00030(15) 0.6520(2) 0.55208(12) 0.0451(6) Uani 1 1 d . . .
C21 C 1.00956(16) 0.6413(3) 0.49496(13) 0.0524(7) Uani 1 1 d . . .
H21A H 1.0605 0.6283 0.4913 0.063 Uiso 1 1 calc R . .
C22 C 0.94315(15) 0.6499(2) 0.44256(13) 0.0463(6) Uani 1 1 d . . .
H22A H 0.9492 0.6438 0.4034 0.056 Uiso 1 1 calc R . .
H1WB H 0.3420(18) 0.512(2) 0.1867(15) 0.056(9) Uiso 1 1 d . . .
H1WA H 0.345(2) 0.464(3) 0.2375(16) 0.074(12) Uiso 1 1 d . . .
H2WB H 0.713(3) 0.364(4) 0.198(2) 0.125(19) Uiso 1 1 d . . .
H2WA H 0.742(2) 0.479(4) 0.2018(18) 0.096(15) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 S1 O3 112.85(14) . .
O1 S1 O2 113.30(13) . .
O3 S1 O2 111.51(13) . .
O1 S1 C17 107.34(12) . .
O3 S1 C17 105.96(11) . .
O2 S1 C17 105.20(11) . .
O1W Co1 O1W 176.38(9) 2_655 .
O1W Co1 N1 89.86(7) 2_655 .
O1W Co1 N1 90.18(7) . .
O1W Co1 N1 90.18(7) 2_655 2_655
O1W Co1 N1 89.86(7) . 2_655
N1 Co1 N1 178.86(9) . 2_655
O1W Co1 N3 88.19(5) 2_655 1_545
O1W Co1 N3 88.19(5) . 1_545
N1 Co1 N3 90.57(5) . 1_545
N1 Co1 N3 90.57(5) 2_655 1_545
O1W Co1 N2 91.81(5) 2_655 .
O1W Co1 N2 91.81(5) . .
N1 Co1 N2 89.43(5) . .
N1 Co1 N2 89.43(5) 2_655 .
N3 Co1 N2 180.0 1_545 .
C5 N1 C1 116.26(19) . .
C5 N1 Co1 122.10(14) . .
C1 N1 Co1 121.63(15) . .
C6 N2 C6 116.3(3) . 2_655
C6 N2 Co1 121.87(13) . .
C6 N2 Co1 121.87(13) 2_655 .
C11 N3 C11 116.3(3) . 2_655
C11 N3 Co1 121.83(13) . 1_565
C11 N3 Co1 121.83(13) 2_655 1_565
C16 N4 C12 115.5(3) . .
N1 C1 C2 123.7(2) . .
C1 C2 C3 120.3(2) . .
C4 C3 C2 115.7(2) . .
C4 C3 C3 122.4(2) . 5_665
C2 C3 C3 122.0(2) . 5_665
C5 C4 C3 120.3(2) . .
N1 C5 C4 123.8(2) . .
N2 C6 C7 123.5(2) . .
C8 C7 C6 120.1(2) . .
C7 C8 C7 116.7(3) . 2_655
C7 C8 C9 121.66(14) . .
C7 C8 C9 121.66(14) 2_655 .
C10 C9 C10 116.9(3) . 2_655
C10 C9 C8 121.54(13) . .
C10 C9 C8 121.54(13) 2_655 .
C11 C10 C9 119.7(2) . .
N3 C11 C10 123.6(2) . .
N4 C12 C13 124.5(3) . .
C12 C13 C14 120.1(3) . .
C13 C14 C15 115.6(3) . .
C13 C14 C14 122.4(3) . 7_566
C15 C14 C14 122.0(3) . 7_566
C16 C15 C14 120.4(3) . .
N4 C16 C15 123.9(3) . .
C18 C17 C22 119.3(2) . .
C18 C17 S1 119.10(18) . .
C22 C17 S1 121.5(2) . .
C17 C18 C19 121.1(2) . .
C20 C19 C18 118.9(3) . .
C21 C20 C19 121.1(3) . .
C21 C20 Cl1 120.0(2) . .
C19 C20 Cl1 118.9(2) . .
C20 C21 C22 119.7(2) . .
C17 C22 C21 119.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.4246(19) .
S1 O3 1.430(2) .
S1 O2 1.4421(19) .
S1 C17 1.767(2) .
Cl1 C20 1.731(3) .
Co1 O1W 2.0929(18) 2_655
Co1 O1W 2.0929(18) .
Co1 N1 2.1402(17) .
Co1 N1 2.1402(17) 2_655
Co1 N3 2.187(3) 1_545
Co1 N2 2.205(2) .
N1 C5 1.323(3) .
N1 C1 1.322(3) .
N2 C6 1.330(2) .
N2 C6 1.330(2) 2_655
N3 C11 1.336(2) .
N3 C11 1.336(2) 2_655
N3 Co1 2.187(3) 1_565
N4 C16 1.320(4) .
N4 C12 1.335(4) .
C1 C2 1.364(3) .
C2 C3 1.383(3) .
C3 C4 1.376(3) .
C3 C3 1.477(4) 5_665
C4 C5 1.364(3) .
C6 C7 1.375(3) .
C7 C8 1.372(3) .
C8 C7 1.372(3) 2_655
C8 C9 1.478(4) .
C9 C10 1.383(3) .
C9 C10 1.383(3) 2_655
C10 C11 1.373(3) .
C12 C13 1.366(4) .
C13 C14 1.377(4) .
C14 C15 1.387(4) .
C14 C14 1.481(6) 7_566
C15 C16 1.376(4) .
C17 C18 1.368(3) .
C17 C22 1.375(3) .
C18 C19 1.370(4) .
C19 C20 1.365(4) .
C20 C21 1.361(4) .
C21 C22 1.378(4) .
