#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052490.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_7052490
loop_
_publ_author_name
'Congreve, Aileen'
'Kataky, Ritu'
'Knell, Mark'
'Parker, David'
'Puschmann, Horst'
'Senanayake, Kanthi'
'Wylie, Lisa'
_publ_section_title
;
 Examination of cobalt, nickel, copper and zinc(ii) complex geometry
 and binding affinity in aqueous media using simple pyridylsulfonamide
 ligands
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              98
_journal_page_last               106
_journal_paper_doi               10.1039/b206279h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28 H30 Co N4 O4 S2'
_chemical_formula_weight         609.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.7210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.4490(9)
_cell_length_b                   12.0653(4)
_cell_length_c                   16.7380(5)
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.5175
_cell_volume                     5691.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      110(2)
_diffrn_detector_area_resol_mean 8
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30866
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            lustrous_intense_red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                5091
_reflns_number_total             6536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           CoL4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052490
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
Co Co 0.173236(10) 0.75450(2) 0.200686(19) 0.01600(10) Uani 1 1 d . . .
S21 S 0.15167(2) 0.51620(5) 0.23910(4) 0.02062(14) Uani 1 1 d . . .
S11 S 0.10935(2) 0.94517(5) 0.21113(4) 0.02313(15) Uani 1 1 d . . .
O11 O 0.11691(6) 1.06408(15) 0.21835(13) 0.0345(4) Uani 1 1 d . . .
O12 O 0.07989(6) 0.89969(17) 0.12013(11) 0.0337(4) Uani 1 1 d . . .
O21 O 0.18519(6) 0.42788(14) 0.25521(12) 0.0280(4) Uani 1 1 d . . .
O22 O 0.15893(7) 0.58020(15) 0.31850(11) 0.0298(4) Uani 1 1 d . . .
N21 N 0.17218(7) 0.74782(14) 0.07720(13) 0.0185(4) Uani 1 1 d . . .
N22 N 0.14850(7) 0.60351(16) 0.16537(12) 0.0221(4) Uani 1 1 d . . .
N12 N 0.15808(7) 0.87814(16) 0.25509(12) 0.0194(4) Uani 1 1 d . . .
N11 N 0.23966(6) 0.77755(15) 0.31325(12) 0.0165(4) Uani 1 1 d . . .
C165 C 0.05650(10) 0.7754(3) 0.3472(2) 0.0385(7) Uani 1 1 d . . .
H16A H 0.0479 0.7007 0.3498 0.046 Uiso 1 1 calc R . .
C17 C 0.03567(11) 0.8223(3) 0.4702(2) 0.0528(9) Uani 1 1 d . . .
H17A H 0.0287 0.7427 0.4647 0.079 Uiso 1 1 calc R . .
H17B H 0.0069 0.8641 0.4559 0.079 Uiso 1 1 calc R . .
H17C H 0.0606 0.8391 0.5331 0.079 Uiso 1 1 calc R . .
C262 C 0.05443(10) 0.5150(2) 0.1545(2) 0.0421(7) Uani 1 1 d . . .
H26A H 0.0564 0.5928 0.1484 0.050 Uiso 1 1 calc R . .
C264 C 0.00700(10) 0.3497(2) 0.1335(2) 0.0365(6) Uani 1 1 d . . .
C22 C 0.19118(10) 0.8083(2) -0.03609(17) 0.0319(6) Uani 1 1 d . . .
H22A H 0.2009 0.8658 -0.0619 0.038 Uiso 1 1 calc R . .
C164 C 0.05239(9) 0.8544(3) 0.40358(18) 0.0354(7) Uani 1 1 d . . .
C12 C 0.32043(9) 0.7324(2) 0.41897(17) 0.0260(5) Uani 1 1 d . . .
H12B H 0.3490 0.6957 0.4318 0.031 Uiso 1 1 calc R . .
C21 C 0.18603(9) 0.82973(19) 0.03973(16) 0.0232(5) Uani 1 1 d . . .
C162 C 0.08067(10) 0.9935(2) 0.3377(2) 0.0377(7) Uani 1 1 d . . .
H16B H 0.0890 1.0683 0.3348 0.045 Uiso 1 1 calc R . .
C13 C 0.31843(9) 0.7958(2) 0.48706(17) 0.0276(5) Uani 1 1 d . . .
H13A H 0.3452 0.8003 0.5471 0.033 Uiso 1 1 calc R . .
C163 C 0.06453(11) 0.9625(3) 0.3975(2) 0.0441(7) Uani 1 1 d . . .
H16C H 0.0618 1.0174 0.4353 0.053 Uiso 1 1 calc R . .
C23 C 0.18216(10) 0.7033(2) -0.07443(17) 0.0306(6) Uani 1 1 d . . .
H23A H 0.1865 0.6878 -0.1254 0.037 Uiso 1 1 calc R . .
C266 C 0.09195(9) 0.3364(2) 0.19764(16) 0.0243(5) Uani 1 1 d . . .
H26B H 0.1197 0.2920 0.2203 0.029 Uiso 1 1 calc R . .
C161 C 0.08442(8) 0.9129(2) 0.28192(16) 0.0243(5) Uani 1 1 d . . .
C25 C 0.16244(8) 0.64614(19) 0.03883(15) 0.0201(5) Uani 1 1 d . . .
C11 C 0.28045(8) 0.72367(19) 0.33267(16) 0.0205(5) Uani 1 1 d . . .
C265 C 0.04820(9) 0.2873(2) 0.16896(18) 0.0281(5) Uani 1 1 d . . .
H26C H 0.0464 0.2092 0.1737 0.034 Uiso 1 1 calc R . .
C166 C 0.07292(10) 0.8033(2) 0.28726(19) 0.0339(6) Uani 1 1 d . . .
H16D H 0.0762 0.7481 0.2504 0.041 Uiso 1 1 calc R . .
C26 C 0.14740(10) 0.5586(2) 0.08334(16) 0.0267(5) Uani 1 1 d . . .
H26D H 0.1149 0.5331 0.0393 0.032 Uiso 1 1 calc R . .
H26E H 0.1690 0.4941 0.1004 0.032 Uiso 1 1 calc R . .
C24 C 0.16679(9) 0.62135(19) -0.03785(16) 0.0249(5) Uani 1 1 d . . .
H24A H 0.1593 0.5495 -0.0645 0.030 Uiso 1 1 calc R . .
C14 C 0.27717(8) 0.8516(2) 0.46624(16) 0.0241(5) Uani 1 1 d . . .
H14A H 0.2752 0.8953 0.5114 0.029 Uiso 1 1 calc R . .
C261 C 0.09509(8) 0.45087(19) 0.19308(16) 0.0218(5) Uani 1 1 d . . .
C15 C 0.23853(8) 0.84247(18) 0.37764(14) 0.0175(4) Uani 1 1 d . . .
C211 C 0.19559(10) 0.9414(2) 0.08521(17) 0.0295(6) Uani 1 1 d . . .
H21B H 0.1897 0.9382 0.1372 0.044 Uiso 1 1 calc R . .
H21C H 0.1746 0.9966 0.0407 0.044 Uiso 1 1 calc R . .
H21D H 0.2287 0.9621 0.1074 0.044 Uiso 1 1 calc R . .
C16 C 0.19339(8) 0.90630(19) 0.34924(15) 0.0202(5) Uani 1 1 d . . .
H16E H 0.1810 0.8882 0.3911 0.024 Uiso 1 1 calc R . .
H16F H 0.2000 0.9868 0.3538 0.024 Uiso 1 1 calc R . .
C263 C 0.01086(11) 0.4650(3) 0.1249(3) 0.0502(9) Uani 1 1 d . . .
H26F H -0.0170 0.5092 0.0982 0.060 Uiso 1 1 calc R . .
C27 C -0.04036(11) 0.2949(3) 0.1014(3) 0.0567(9) Uani 1 1 d . . .
H27A H -0.0357 0.2151 0.1137 0.085 Uiso 1 1 calc R . .
H27B H -0.0607 0.3071 0.0352 0.085 Uiso 1 1 calc R . .
H27C H -0.0554 0.3267 0.1344 0.085 Uiso 1 1 calc R . .
C111 C 0.27967(9) 0.6570(2) 0.25634(17) 0.0276(5) Uani 1 1 d . . .
H11B H 0.2482 0.6620 0.2016 0.041 Uiso 1 1 calc R . .
H11C H 0.2869 0.5793 0.2755 0.041 Uiso 1 1 calc R . .
H11D H 0.3035 0.6860 0.2421 0.041 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N12 Co N22 134.20(8) . . ?
N12 Co N21 128.57(8) . . ?
N22 Co N21 81.94(7) . . ?
N12 Co N11 81.97(8) . . ?
N22 Co N11 119.17(8) . . ?
N21 Co N11 114.45(8) . . ?
O21 S21 O22 117.03(11) . . ?
O21 S21 N22 112.71(11) . . ?
O22 S21 N22 106.11(10) . . ?
O21 S21 C261 105.80(11) . . ?
O22 S21 C261 107.19(11) . . ?
N22 S21 C261 107.55(11) . . ?
O12 S11 O11 117.34(12) . . ?
O12 S11 N12 106.25(10) . . ?
O11 S11 N12 112.03(11) . . ?
O12 S11 C161 109.72(11) . . ?
O11 S11 C161 105.99(11) . . ?
N12 S11 C161 104.84(11) . . ?
C25 N21 C21 119.64(19) . . ?
C25 N21 Co 113.50(14) . . ?
C21 N21 Co 126.25(15) . . ?
C26 N22 S21 116.55(16) . . ?
C26 N22 Co 116.36(14) . . ?
S21 N22 Co 121.57(11) . . ?
C16 N12 S11 116.69(15) . . ?
C16 N12 Co 116.24(14) . . ?
S11 N12 Co 126.83(11) . . ?
C15 N11 C11 119.70(19) . . ?
C15 N11 Co 112.25(14) . . ?
C11 N11 Co 127.32(16) . . ?
C166 C165 C164 121.5(3) . . ?
C261 C262 C263 119.5(3) . . ?
C265 C264 C263 117.6(2) . . ?
C265 C264 C27 120.7(3) . . ?
C263 C264 C27 121.6(3) . . ?
C21 C22 C23 120.1(2) . . ?
C163 C164 C165 118.0(3) . . ?
C163 C164 C17 121.1(3) . . ?
C165 C164 C17 120.9(3) . . ?
C11 C12 C13 119.5(2) . . ?
N21 C21 C22 120.3(2) . . ?
N21 C21 C211 116.8(2) . . ?
C22 C21 C211 122.9(2) . . ?
C163 C162 C161 118.9(3) . . ?
C14 C13 C12 119.4(2) . . ?
C164 C163 C162 122.0(3) . . ?
C24 C23 C22 119.3(2) . . ?
C265 C266 C261 119.7(2) . . ?
C166 C161 C162 120.4(2) . . ?
C166 C161 S11 118.51(19) . . ?
C162 C161 S11 120.8(2) . . ?
N21 C25 C24 121.9(2) . . ?
N21 C25 C26 117.36(19) . . ?
C24 C25 C26 120.7(2) . . ?
N11 C11 C12 120.6(2) . . ?
N11 C11 C111 116.7(2) . . ?
C12 C11 C111 122.7(2) . . ?
C264 C265 C266 121.4(2) . . ?
C161 C166 C165 119.3(3) . . ?
N22 C26 C25 109.99(18) . . ?
C23 C24 C25 118.7(2) . . ?
C13 C14 C15 118.6(2) . . ?
C262 C261 C266 120.2(2) . . ?
C262 C261 S21 119.60(19) . . ?
C266 C261 S21 120.21(18) . . ?
N11 C15 C14 122.0(2) . . ?
N11 C15 C16 116.88(18) . . ?
C14 C15 C16 121.1(2) . . ?
N12 C16 C15 110.00(17) . . ?
C262 C263 C264 121.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N12 1.9339(18) . ?
Co N22 1.9601(19) . ?
Co N21 2.0517(19) . ?
Co N11 2.0607(18) . ?
S21 O21 1.4493(18) . ?
S21 O22 1.4517(17) . ?
S21 N22 1.5866(19) . ?
S21 C261 1.784(2) . ?
S11 O12 1.4461(18) . ?
S11 O11 1.4504(19) . ?
S11 N12 1.595(2) . ?
S11 C161 1.778(2) . ?
N21 C25 1.348(3) . ?
N21 C21 1.361(3) . ?
N22 C26 1.460(3) . ?
N12 C16 1.457(3) . ?
N11 C15 1.348(3) . ?
N11 C11 1.361(3) . ?
C165 C166 1.391(4) . ?
C165 C164 1.394(4) . ?
C17 C164 1.512(4) . ?
C262 C261 1.383(4) . ?
C262 C263 1.383(4) . ?
C264 C265 1.385(4) . ?
C264 C263 1.410(4) . ?
C264 C27 1.507(4) . ?
C22 C21 1.384(3) . ?
C22 C23 1.384(4) . ?
C164 C163 1.381(4) . ?
C12 C11 1.386(3) . ?
C12 C13 1.400(4) . ?
C21 C211 1.502(3) . ?
C162 C163 1.392(4) . ?
C162 C161 1.394(4) . ?
C13 C14 1.380(4) . ?
C23 C24 1.380(3) . ?
C266 C265 1.386(3) . ?
C266 C261 1.390(3) . ?
C161 C166 1.388(4) . ?
C25 C24 1.392(3) . ?
C25 C26 1.506(3) . ?
C11 C111 1.499(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.508(3) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-04-22T19:20:00+03:00
'Updated bibliographic information.'
