#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052486.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_7052486
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 N4 Ni O4 S2'
_chemical_formula_weight         609.39
_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
_cell_angle_beta                 118.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.016(11)
_cell_length_b                   11.932(4)
_cell_length_c                   16.782(8)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.5423
_cell_measurement_theta_min      2.4356
_cell_volume                     5615(4)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD 6K area detector'
_diffrn_measurement_method       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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38824
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            clear_light_purple
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0435
_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)+(0.0707P)²+4.7403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                6051
_reflns_number_total             8059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           NiL4
_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               7052486
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
Ni Ni 0.172309(9) 0.75635(2) 0.205877(17) 0.01964(8) Uani 1 1 d . . .
S21 S 0.15154(2) 0.51756(4) 0.24735(3) 0.02395(12) Uani 1 1 d . . .
S11 S 0.10919(2) 0.94171(5) 0.22194(4) 0.02689(13) Uani 1 1 d . . .
O11 O 0.11628(6) 1.06134(15) 0.22646(13) 0.0386(4) Uani 1 1 d . . .
O12 O 0.07999(6) 0.89301(17) 0.13348(11) 0.0384(4) Uani 1 1 d . . .
O21 O 0.18524(6) 0.42758(14) 0.26658(11) 0.0327(4) Uani 1 1 d . . .
O22 O 0.15677(6) 0.58264(14) 0.32437(10) 0.0326(4) Uani 1 1 d . . .
N21 N 0.17428(6) 0.74664(13) 0.08794(12) 0.0204(3) Uani 1 1 d . . .
N22 N 0.15088(7) 0.60356(15) 0.17468(12) 0.0252(4) Uani 1 1 d . . .
N12 N 0.15827(6) 0.87519(15) 0.26501(12) 0.0237(4) Uani 1 1 d . . .
N11 N 0.23920(6) 0.77843(14) 0.31268(12) 0.0198(3) Uani 1 1 d . . .
C165 C 0.05415(11) 0.7766(3) 0.3585(2) 0.0474(7) Uani 1 1 d . . .
H16A H 0.0442 0.7022 0.3604 0.057 Uiso 1 1 calc R . .
C17 C 0.03543(11) 0.8261(4) 0.4845(2) 0.0616(10) Uani 1 1 d . . .
H17A H 0.0282 0.7458 0.4798 0.092 Uiso 1 1 calc R . .
H17B H 0.0067 0.8691 0.4712 0.092 Uiso 1 1 calc R . .
H17C H 0.0606 0.8435 0.5462 0.092 Uiso 1 1 calc R . .
C262 C 0.05410(9) 0.5191(2) 0.15294(18) 0.0340(5) Uani 1 1 d . . .
H26A H 0.0568 0.5970 0.1447 0.041 Uiso 1 1 calc R . .
C264 C 0.00472(9) 0.3558(2) 0.13164(18) 0.0357(5) Uani 1 1 d . . .
C22 C 0.19194(9) 0.8119(2) -0.02660(16) 0.0323(5) Uani 1 1 d . . .
H22A H 0.2012 0.8714 -0.0524 0.039 Uiso 1 1 calc R . .
C164 C 0.05210(9) 0.8569(3) 0.41673(18) 0.0427(7) Uani 1 1 d . . .
C12 C 0.32055(8) 0.73284(19) 0.41141(17) 0.0291(5) Uani 1 1 d . . .
H12B H 0.3491 0.6972 0.4209 0.035 Uiso 1 1 calc R . .
C21 C 0.18678(8) 0.83119(17) 0.04963(14) 0.0245(4) Uani 1 1 d . . .
C162 C 0.08242(10) 0.9931(2) 0.35104(19) 0.0404(6) Uani 1 1 d . . .
H16B H 0.0921 1.0677 0.3486 0.049 Uiso 1 1 calc R . .
C13 C 0.31952(9) 0.7927(2) 0.48160(16) 0.0316(5) Uani 1 1 d . . .
H13A H 0.3469 0.7954 0.5401 0.038 Uiso 1 1 calc R . .
C163 C 0.06631(11) 0.9645(3) 0.4121(2) 0.0479(7) Uani 1 1 d . . .
H16C H 0.0651 1.0203 0.4513 0.057 Uiso 1 1 calc R . .
C23 C 0.18372(9) 0.7065(2) -0.06529(15) 0.0304(5) Uani 1 1 d . . .
H23A H 0.1876 0.6927 -0.1171 0.036 Uiso 1 1 calc R . .
C266 C 0.09049(8) 0.33955(18) 0.20829(15) 0.0274(5) Uani 1 1 d . . .
H26B H 0.1183 0.2942 0.2373 0.033 Uiso 1 1 calc R . .
C161 C 0.08418(8) 0.9113(2) 0.29374(16) 0.0281(5) Uani 1 1 d . . .
C25 C 0.16573(8) 0.64443(17) 0.04977(14) 0.0219(4) Uani 1 1 d . . .
C11 C 0.27978(8) 0.72535(17) 0.32762(15) 0.0238(4) Uani 1 1 d . . .
C265 C 0.04565(9) 0.2922(2) 0.17584(16) 0.0310(5) Uani 1 1 d . . .
H26C H 0.0430 0.2142 0.1842 0.037 Uiso 1 1 calc R . .
C166 C 0.07043(10) 0.8030(2) 0.29761(19) 0.0415(6) Uani 1 1 d . . .
H16D H 0.0721 0.7470 0.2590 0.050 Uiso 1 1 calc R . .
C26 C 0.15216(9) 0.55443(18) 0.09630(15) 0.0280(5) Uani 1 1 d . . .
H26D H 0.1205 0.5233 0.0534 0.034 Uiso 1 1 calc R . .
H26E H 0.1758 0.4928 0.1164 0.034 Uiso 1 1 calc R . .
C24 C 0.16980(8) 0.62157(18) -0.02740(14) 0.0263(4) Uani 1 1 d . . .
H24A H 0.1631 0.5488 -0.0536 0.032 Uiso 1 1 calc R . .
C14 C 0.27841(8) 0.84781(18) 0.46539(15) 0.0271(4) Uani 1 1 d . . .
H14A H 0.2770 0.8894 0.5123 0.033 Uiso 1 1 calc R . .
C261 C 0.09439(8) 0.45381(18) 0.19800(14) 0.0233(4) Uani 1 1 d . . .
C15 C 0.23911(7) 0.84148(17) 0.37929(14) 0.0216(4) Uani 1 1 d . . .
C211 C 0.19518(10) 0.94323(19) 0.09396(17) 0.0328(5) Uani 1 1 d . . .
H21B H 0.1892 0.9391 0.1459 0.049 Uiso 1 1 calc R . .
H21C H 0.1736 0.9982 0.0500 0.049 Uiso 1 1 calc R . .
H21D H 0.2283 0.9661 0.1151 0.049 Uiso 1 1 calc R . .
C16 C 0.19454(8) 0.90645(18) 0.35536(14) 0.0243(4) Uani 1 1 d . . .
H16E H 0.1833 0.8901 0.3998 0.029 Uiso 1 1 calc R . .
H16F H 0.2011 0.9878 0.3575 0.029 Uiso 1 1 calc R . .
C263 C 0.00955(9) 0.4699(2) 0.1198(2) 0.0418(6) Uani 1 1 d . . .
H26F H -0.0182 0.5148 0.0883 0.050 Uiso 1 1 calc R . .
C27 C -0.04353(10) 0.3016(3) 0.0944(2) 0.0539(8) Uani 1 1 d . . .
H27A H -0.0396 0.2208 0.1063 0.081 Uiso 1 1 calc R . .
H27B H -0.0618 0.3147 0.0287 0.081 Uiso 1 1 calc R . .
H27C H -0.0606 0.3340 0.1241 0.081 Uiso 1 1 calc R . .
C111 C 0.27889(8) 0.6609(2) 0.25047(16) 0.0293(5) Uani 1 1 d . . .
H11B H 0.2472 0.6673 0.1970 0.044 Uiso 1 1 calc R . .
H11C H 0.2859 0.5819 0.2677 0.044 Uiso 1 1 calc R . .
H11D H 0.3029 0.6914 0.2361 0.044 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'
Ni Ni 0.3393 1.1124 '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 Ni N22 134.63(8) . . ?
N12 Ni N21 133.00(8) . . ?
N22 Ni N21 81.64(7) . . ?
N12 Ni N11 81.82(8) . . ?
N22 Ni N11 116.45(8) . . ?
N21 Ni N11 110.69(8) . . ?
O21 S21 O22 116.59(11) . . ?
O21 S21 N22 112.58(10) . . ?
O22 S21 N22 107.02(10) . . ?
O21 S21 C261 106.05(10) . . ?
O22 S21 C261 107.20(10) . . ?
N22 S21 C261 106.88(10) . . ?
O12 S11 O11 117.44(12) . . ?
O12 S11 N12 105.95(11) . . ?
O11 S11 N12 112.00(10) . . ?
O12 S11 C161 109.61(11) . . ?
O11 S11 C161 106.11(11) . . ?
N12 S11 C161 105.07(11) . . ?
C25 N21 C21 119.22(18) . . ?
C25 N21 Ni 115.17(14) . . ?
C21 N21 Ni 125.42(14) . . ?
C26 N22 S21 115.95(15) . . ?
C26 N22 Ni 117.61(13) . . ?
S21 N22 Ni 122.12(10) . . ?
C16 N12 S11 117.76(15) . . ?
C16 N12 Ni 117.83(14) . . ?
S11 N12 Ni 124.40(11) . . ?
C15 N11 C11 119.51(18) . . ?
C15 N11 Ni 112.26(14) . . ?
C11 N11 Ni 127.45(15) . . ?
C166 C165 C164 121.5(3) . . ?
C261 C262 C263 119.3(2) . . ?
C265 C264 C263 118.2(2) . . ?
C265 C264 C27 120.3(2) . . ?
C263 C264 C27 121.5(3) . . ?
C23 C22 C21 120.3(2) . . ?
C163 C164 C165 118.2(2) . . ?
C163 C164 C17 120.9(3) . . ?
C165 C164 C17 120.8(3) . . ?
C11 C12 C13 119.8(2) . . ?
N21 C21 C22 120.5(2) . . ?
N21 C21 C211 117.01(19) . . ?
C22 C21 C211 122.5(2) . . ?
C161 C162 C163 119.3(3) . . ?
C14 C13 C12 119.3(2) . . ?
C164 C163 C162 121.3(3) . . ?
C24 C23 C22 118.9(2) . . ?
C265 C266 C261 119.4(2) . . ?
C166 C161 C162 120.4(2) . . ?
C166 C161 S11 118.86(19) . . ?
C162 C161 S11 120.51(19) . . ?
N21 C25 C24 122.25(19) . . ?
N21 C25 C26 116.26(18) . . ?
C24 C25 C26 121.48(19) . . ?
N11 C11 C12 120.5(2) . . ?
N11 C11 C111 117.67(19) . . ?
C12 C11 C111 121.8(2) . . ?
C264 C265 C266 121.4(2) . . ?
C161 C166 C165 119.3(3) . . ?
N22 C26 C25 108.72(17) . . ?
C23 C24 C25 118.8(2) . . ?
C13 C14 C15 118.7(2) . . ?
C262 C261 C266 120.5(2) . . ?
C262 C261 S21 119.63(17) . . ?
C266 C261 S21 119.85(17) . . ?
N11 C15 C14 122.0(2) . . ?
N11 C15 C16 116.69(18) . . ?
C14 C15 C16 121.27(19) . . ?
N12 C16 C15 109.07(17) . . ?
C262 C263 C264 121.3(2) . . ?
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
Ni N12 1.9047(18) . ?
Ni N22 1.9291(19) . ?
Ni N21 2.014(2) . ?
Ni N11 2.040(2) . ?
S21 O21 1.4440(18) . ?
S21 O22 1.4467(17) . ?
S21 N22 1.5861(19) . ?
S21 C261 1.775(2) . ?
S11 O12 1.4408(19) . ?
S11 O11 1.4416(19) . ?
S11 N12 1.5891(19) . ?
S11 C161 1.777(2) . ?
N21 C25 1.343(3) . ?
N21 C21 1.356(3) . ?
N22 C26 1.459(3) . ?
N12 C16 1.445(3) . ?
N11 C15 1.349(3) . ?
N11 C11 1.355(3) . ?
C165 C166 1.389(4) . ?
C165 C164 1.392(4) . ?
C17 C164 1.516(4) . ?
C262 C261 1.379(3) . ?
C262 C263 1.386(4) . ?
C264 C265 1.381(4) . ?
C264 C263 1.395(4) . ?
C264 C27 1.504(4) . ?
C22 C23 1.381(3) . ?
C22 C21 1.386(3) . ?
C164 C163 1.376(4) . ?
C12 C11 1.385(3) . ?
C12 C13 1.391(4) . ?
C21 C211 1.490(3) . ?
C162 C161 1.390(3) . ?
C162 C163 1.394(4) . ?
C13 C14 1.376(3) . ?
C23 C24 1.380(3) . ?
C266 C265 1.387(3) . ?
C266 C261 1.387(3) . ?
C161 C166 1.376(4) . ?
C25 C24 1.390(3) . ?
C25 C26 1.510(3) . ?
C11 C111 1.494(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.499(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.'
