#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/42/4504278.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_4504278
loop_
_publ_author_name
'Wu, La-Mei'
'Teng, Han-Bing'
'Feng, Xi-Chun'
'Ke, Xian-Bing'
'Zhu, Qi-Feng'
'Su, Jiang-Tao'
'Xu, Wen-Jin'
'Hu, Xian-Ming'
_publ_section_title
;
 Supramolecular Networks in Crystals of Metal(II) Complexes with
 Water-Soluble Salicylaldehyde-2-sulfobenzoylhydrazone Anion Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1337
_journal_paper_doi               10.1021/cg070196f
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C28 H36 Co2 N4 O18 S2'
_chemical_formula_weight         898.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.0320(10)
_cell_angle_beta                 95.2900(10)
_cell_angle_gamma                105.9930(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2399(7)
_cell_length_b                   10.2621(7)
_cell_length_c                   10.5794(8)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     899.51(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0093
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0240
_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)+(0.0325P)²+0.4899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                3278
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070196fsi20070227_112546.cif
_cod_data_source_block           complex_2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4504278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.41855(2) 0.42109(2) 0.09447(2) 0.02380(8) Uani 1 1 d .
N1 N 0.18814(16) 0.32275(15) 0.08035(14) 0.0269(3) Uani 1 1 d .
N2 N 0.15704(17) 0.25010(17) 0.17092(15) 0.0304(3) Uani 1 1 d D
O1 O 0.36389(13) 0.48601(14) -0.05799(12) 0.0302(3) Uani 1 1 d .
O2 O 0.41038(13) 0.33526(12) 0.25738(12) 0.0273(2) Uani 1 1 d .
O3 O 0.36337(17) 0.02206(14) 0.11333(13) 0.0405(3) Uani 1 1 d .
O4 O 0.58668(16) 0.12073(16) 0.29367(15) 0.0436(3) Uani 1 1 d .
O5 O 0.42183(18) -0.12571(15) 0.23535(15) 0.0461(4) Uani 1 1 d .
O6 O 0.45559(18) 0.61252(14) 0.25619(14) 0.0401(3) Uani 1 1 d D
O7 O 0.4439(2) 0.22351(16) -0.00963(16) 0.0495(4) Uani 1 1 d D
O9 O 0.84766(19) 0.0988(2) 0.1510(2) 0.0706(6) Uani 1 1 d D
S1 S 0.43222(5) 0.01981(5) 0.24134(4) 0.03036(11) Uani 1 1 d .
C1 C 0.2188(2) 0.5343(2) -0.22175(19) 0.0357(4) Uani 1 1 d .
H1 H 0.3085 0.5945 -0.2332 0.043 Uiso 1 1 calc R
C2 C 0.22765(19) 0.46723(19) -0.12547(16) 0.0270(3) Uani 1 1 d .
C3 C 0.08817(19) 0.3818(2) -0.10596(17) 0.0293(4) Uani 1 1 d .
C4 C -0.0507(2) 0.3626(2) -0.18804(19) 0.0380(4) Uani 1 1 d .
H4 H -0.1421 0.3050 -0.1767 0.046 Uiso 1 1 calc R
C5 C -0.0549(2) 0.4263(2) -0.2842(2) 0.0427(5) Uani 1 1 d .
H5 H -0.1476 0.4110 -0.3381 0.051 Uiso 1 1 calc R
C6 C 0.0811(2) 0.5136(2) -0.29979(19) 0.0407(5) Uani 1 1 d .
H6 H 0.0793 0.5587 -0.3636 0.049 Uiso 1 1 calc R
C7 C 0.0748(2) 0.3129(2) -0.00584(18) 0.0324(4) Uani 1 1 d .
H7 H -0.0226 0.2575 -0.0035 0.039 Uiso 1 1 calc R
C8 C 0.27883(19) 0.26059(17) 0.25663(16) 0.0253(3) Uani 1 1 d .
C9 C 0.25084(19) 0.18353(18) 0.35474(16) 0.0262(3) Uani 1 1 d .
C10 C 0.1645(2) 0.2257(2) 0.45097(19) 0.0346(4) Uani 1 1 d .
H10 H 0.1167 0.2934 0.4468 0.041 Uiso 1 1 calc R
C11 C 0.1490(2) 0.1681(2) 0.55302(19) 0.0393(4) Uani 1 1 d .
H11 H 0.0925 0.1983 0.6180 0.047 Uiso 1 1 calc R
C12 C 0.2172(2) 0.0660(2) 0.5583(2) 0.0399(4) Uani 1 1 d .
H12 H 0.2076 0.0280 0.6275 0.048 Uiso 1 1 calc R
C13 C 0.3001(2) 0.0197(2) 0.46113(19) 0.0362(4) Uani 1 1 d .
H13 H 0.3434 -0.0515 0.4635 0.043 Uiso 1 1 calc R
C14 C 0.31879(19) 0.07905(18) 0.36016(17) 0.0270(3) Uani 1 1 d .
H2 H 0.0641(13) 0.2025(19) 0.169(2) 0.032 Uiso 1 1 d D
H6A H 0.438(2) 0.607(2) 0.3286(14) 0.040 Uiso 1 1 d D
H6B H 0.463(3) 0.6907(14) 0.2507(19) 0.040 Uiso 1 1 d D
H7A H 0.438(2) 0.1653(19) 0.0296(19) 0.040 Uiso 1 1 d D
H7B H 0.500(2) 0.212(2) -0.0646(17) 0.040 Uiso 1 1 d D
H9A H 0.804(2) 0.044(2) 0.0756(11) 0.040 Uiso 1 1 d D
H9B H 0.7849(19) 0.117(2) 0.1987(16) 0.040 Uiso 1 1 d D
O8 O 0.37191(19) 0.60529(18) 0.49859(14) 0.0482(4) Uani 1 1 d D
H8B H 0.429(3) 0.577(3) 0.540(2) 0.072 Uiso 1 1 d D
H8A H 0.373(3) 0.6862(17) 0.546(2) 0.072 Uiso 1 1 d 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'
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 Co1 N1 88.64(5) . .
O1 Co1 O7 101.39(6) . .
N1 Co1 O7 90.85(6) . .
O1 Co1 O6 99.03(5) . .
N1 Co1 O6 100.12(6) . .
O7 Co1 O6 157.00(7) . .
O1 Co1 O1 78.43(5) . 2_665
N1 Co1 O1 165.70(5) . 2_665
O7 Co1 O1 85.78(6) . 2_665
O6 Co1 O1 88.07(5) . 2_665
O1 Co1 O2 164.21(5) . .
N1 Co1 O2 75.84(5) . .
O7 Co1 O2 82.04(5) . .
O6 Co1 O2 81.17(5) . .
O1 Co1 O2 117.31(4) 2_665 .
C7 N1 N2 117.83(14) . .
C7 N1 Co1 128.21(12) . .
N2 N1 Co1 113.77(10) . .
C8 N2 N1 115.76(14) . .
C8 N2 H2 124.6(14) . .
N1 N2 H2 119.6(14) . .
C2 O1 Co1 129.84(11) . .
C2 O1 Co1 128.44(10) . 2_665
Co1 O1 Co1 101.57(5) . 2_665
C8 O2 Co1 112.79(10) . .
Co1 O6 H6A 118.5(14) . .
Co1 O6 H6B 126.0(14) . .
H6A O6 H6B 113.1(15) . .
Co1 O7 H7A 117.6(14) . .
Co1 O7 H7B 124.7(14) . .
H7A O7 H7B 110.1(14) . .
H9A O9 H9B 110.4(15) . .
O4 S1 O5 112.79(9) . .
O4 S1 O3 112.94(9) . .
O5 S1 O3 112.03(9) . .
O4 S1 C14 106.42(8) . .
O5 S1 C14 105.82(8) . .
O3 S1 C14 106.17(8) . .
C6 C1 C2 121.82(18) . .
C6 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
O1 C2 C1 119.02(16) . .
O1 C2 C3 123.31(15) . .
C1 C2 C3 117.66(15) . .
C4 C3 C2 118.87(16) . .
C4 C3 C7 115.94(16) . .
C2 C3 C7 125.18(15) . .
C5 C4 C3 121.94(18) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 118.99(17) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C1 C6 C5 120.62(18) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
N1 C7 C3 124.50(16) . .
N1 C7 H7 117.8 . .
C3 C7 H7 117.8 . .
O2 C8 N2 121.42(15) . .
O2 C8 C9 121.01(15) . .
N2 C8 C9 117.54(15) . .
C10 C9 C14 119.06(16) . .
C10 C9 C8 118.59(15) . .
C14 C9 C8 122.13(14) . .
C11 C10 C9 120.66(17) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 119.96(17) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.18(17) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 120.20(17) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 119.90(16) . .
C13 C14 S1 118.20(13) . .
C9 C14 S1 121.90(13) . .
H8B O8 H8A 109.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0003(11) .
Co1 N1 2.0585(14) .
Co1 O7 2.0753(14) .
Co1 O6 2.0842(13) .
Co1 O1 2.1009(12) 2_665
Co1 O2 2.1631(11) .
N1 C7 1.283(2) .
N1 N2 1.390(2) .
N2 C8 1.336(2) .
N2 H2 0.858(9) .
O1 C2 1.322(2) .
O1 Co1 2.1009(12) 2_665
O2 C8 1.243(2) .
O3 S1 1.4519(14) .
O4 S1 1.4494(15) .
O5 S1 1.4507(14) .
O6 H6A 0.812(9) .
O6 H6B 0.807(9) .
O7 H7A 0.820(9) .
O7 H7B 0.820(9) .
O9 H9A 0.808(9) .
O9 H9B 0.825(9) .
S1 C14 1.7802(17) .
C1 C6 1.376(3) .
C1 C2 1.403(2) .
C1 H1 0.9300 .
C2 C3 1.418(2) .
C3 C4 1.410(2) .
C3 C7 1.441(3) .
C4 C5 1.372(3) .
C4 H4 0.9300 .
C5 C6 1.385(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.488(2) .
C9 C10 1.388(2) .
C9 C14 1.396(2) .
C10 C11 1.383(3) .
C10 H10 0.9300 .
C11 C12 1.375(3) .
C11 H11 0.9300 .
C12 C13 1.383(3) .
C12 H12 0.9300 .
C13 C14 1.386(2) .
C13 H13 0.9300 .
O8 H8B 0.818(10) .
O8 H8A 0.823(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O9 0.858(9) 1.949(10) 2.805(2) 175(2) 1_455
O6 H6B O5 0.807(9) 2.072(11) 2.8598(19) 165(2) 1_565
O7 H7B O5 0.820(9) 2.040(12) 2.828(2) 161(2) 2_655
O9 H9A O3 0.808(9) 2.205(14) 2.945(2) 152(2) 2_655
O8 H8A O4 0.823(10) 2.082(13) 2.882(2) 164(2) 2_666
O8 H8B O2 0.818(10) 2.259(19) 2.9112(18) 137(2) 2_666
C1 H1 O2 0.93 2.56 3.420(2) 154.5 2_665
C5 H5 O8 0.93 2.49 3.410(2) 171.2 2_565
O6 H6A O8 0.812(9) 1.956(10) 2.763(2) 172(2) .
O7 H7A O3 0.820(9) 1.943(10) 2.741(2) 164(2) .
O9 H9B O4 0.825(9) 2.173(11) 2.984(2) 167.7(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Co1 N1 C7 3.59(16) . .
O7 Co1 N1 C7 -97.79(16) . .
O6 Co1 N1 C7 102.52(16) . .
O1 Co1 N1 C7 -21.6(3) 2_665 .
O2 Co1 N1 C7 -179.36(17) . .
O1 Co1 N1 N2 178.43(11) . .
O7 Co1 N1 N2 77.05(12) . .
O6 Co1 N1 N2 -82.64(12) . .
O1 Co1 N1 N2 153.22(18) 2_665 .
O2 Co1 N1 N2 -4.52(11) . .
C7 N1 N2 C8 178.47(16) . .
Co1 N1 N2 C8 3.05(18) . .
N1 Co1 O1 C2 1.85(15) . .
O7 Co1 O1 C2 92.45(15) . .
O6 Co1 O1 C2 -98.17(15) . .
O1 Co1 O1 C2 175.69(18) 2_665 .
O2 Co1 O1 C2 -8.7(3) . .
N1 Co1 O1 Co1 -173.83(6) . 2_665
O7 Co1 O1 Co1 -83.24(7) . 2_665
O6 Co1 O1 Co1 86.14(6) . 2_665
O1 Co1 O1 Co1 0.0 2_665 2_665
O2 Co1 O1 Co1 175.61(15) . 2_665
O1 Co1 O2 C8 16.7(2) . .
N1 Co1 O2 C8 5.83(11) . .
O7 Co1 O2 C8 -87.08(11) . .
O6 Co1 O2 C8 108.69(11) . .
O1 Co1 O2 C8 -168.12(10) 2_665 .
Co1 O1 C2 C1 174.61(13) . .
Co1 O1 C2 C1 -10.8(2) 2_665 .
Co1 O1 C2 C3 -5.5(2) . .
Co1 O1 C2 C3 169.10(12) 2_665 .
C6 C1 C2 O1 176.92(17) . .
C6 C1 C2 C3 -3.0(3) . .
O1 C2 C3 C4 -176.77(16) . .
C1 C2 C3 C4 3.1(3) . .
O1 C2 C3 C7 4.3(3) . .
C1 C2 C3 C7 -175.83(17) . .
C2 C3 C4 C5 -1.3(3) . .
C7 C3 C4 C5 177.78(18) . .
C3 C4 C5 C6 -0.9(3) . .
C2 C1 C6 C5 0.9(3) . .
C4 C5 C6 C1 1.1(3) . .
N2 N1 C7 C3 179.92(16) . .
Co1 N1 C7 C3 -5.4(3) . .
C4 C3 C7 N1 -177.56(18) . .
C2 C3 C7 N1 1.4(3) . .
Co1 O2 C8 N2 -6.38(19) . .
Co1 O2 C8 C9 175.73(11) . .
N1 N2 C8 O2 2.5(2) . .
N1 N2 C8 C9 -179.57(14) . .
O2 C8 C9 C10 114.41(19) . .
N2 C8 C9 C10 -63.6(2) . .
O2 C8 C9 C14 -60.2(2) . .
N2 C8 C9 C14 121.84(18) . .
C14 C9 C10 C11 1.6(3) . .
C8 C9 C10 C11 -173.13(17) . .
C9 C10 C11 C12 -1.2(3) . .
C10 C11 C12 C13 -0.6(3) . .
C11 C12 C13 C14 1.9(3) . .
C12 C13 C14 C9 -1.5(3) . .
C12 C13 C14 S1 177.83(15) . .
C10 C9 C14 C13 -0.3(3) . .
C8 C9 C14 C13 174.25(16) . .
C10 C9 C14 S1 -179.59(14) . .
C8 C9 C14 S1 -5.0(2) . .
O4 S1 C14 C13 -93.33(16) . .
O5 S1 C14 C13 26.89(17) . .
O3 S1 C14 C13 146.10(15) . .
O4 S1 C14 C9 85.94(16) . .
O5 S1 C14 C9 -153.84(15) . .
O3 S1 C14 C9 -34.62(17) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345052
