#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/04/7050407.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_7050407
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_moiety         'C13 H14 N2 O2 S,(H2 O)0.5'
_chemical_formula_sum            'C13 H15 N2 O2.5 S'
_chemical_formula_weight         271.33
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 99.967(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.831(4)
_cell_length_b                   5.9583(8)
_cell_length_c                   16.576(2)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      12.04
_cell_volume                     2610.0(6)
_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      110(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13742
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.97589
_exptl_absorpt_correction_T_min  0.87448
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'XPREP (SHELXTL,1997), R(int)=0.035 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+3.8043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2707
_reflns_number_total             2993
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           L1
_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_cell_volume        2610.1(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C13 H15 N2 O2.50 S'
_cod_database_code               7050407
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 0.368843(15) 0.07482(7) 0.11638(2) 0.01919(12) Uani 1 1 d . . .
O1 O 0.36575(5) -0.1654(2) 0.10763(8) 0.0271(3) Uani 1 1 d . . .
O2 O 0.34758(4) 0.2163(2) 0.04928(7) 0.0254(3) Uani 1 1 d . . .
N1 N 0.42869(5) 0.1305(2) 0.13906(9) 0.0205(3) Uani 1 1 d . . .
H1N H 0.4434(9) 0.044(4) 0.1728(15) 0.035(6) Uiso 1 1 d . . .
N2 N 0.52050(5) 0.5829(2) 0.13220(9) 0.0227(3) Uani 1 1 d . . .
C1 C 0.27697(8) 0.3198(4) 0.41386(12) 0.0331(4) Uani 1 1 d . . .
H1C H 0.2962(11) 0.265(5) 0.4623(19) 0.064(9) Uiso 1 1 d . . .
H1B H 0.2425(11) 0.279(5) 0.4084(16) 0.053(7) Uiso 1 1 d . . .
H1A H 0.2768(11) 0.480(6) 0.4244(19) 0.070(9) Uiso 1 1 d . . .
C2 C 0.29988(6) 0.2603(3) 0.33997(10) 0.0230(4) Uani 1 1 d . . .
C3 C 0.29902(6) 0.4124(3) 0.27601(11) 0.0236(4) Uani 1 1 d . . .
H3 H 0.2846(8) 0.557(4) 0.2791(13) 0.028(5) Uiso 1 1 d . . .
C4 C 0.31954(6) 0.3591(3) 0.20684(11) 0.0212(3) Uani 1 1 d . . .
H4 H 0.3187(7) 0.460(4) 0.1642(13) 0.024(5) Uiso 1 1 d . . .
C5 C 0.34082(6) 0.1479(3) 0.20163(10) 0.0181(3) Uani 1 1 d . . .
C6 C 0.34212(6) -0.0073(3) 0.26493(11) 0.0225(3) Uani 1 1 d . . .
H6 H 0.3561(8) -0.148(4) 0.2603(13) 0.027(5) Uiso 1 1 d . . .
C7 C 0.32162(6) 0.0499(3) 0.33342(11) 0.0248(4) Uani 1 1 d . . .
H7 H 0.3225(8) -0.054(4) 0.3761(14) 0.033(6) Uiso 1 1 d . . .
C8 C 0.44711(6) 0.3618(3) 0.14721(10) 0.0192(3) Uani 1 1 d . . .
H8B H 0.4509(7) 0.414(3) 0.2046(13) 0.022(5) Uiso 1 1 d . . .
H8A H 0.4225(8) 0.462(3) 0.1162(12) 0.022(5) Uiso 1 1 d . . .
C9 C 0.49754(6) 0.3830(3) 0.11801(9) 0.0179(3) Uani 1 1 d . . .
C10 C 0.51823(6) 0.2110(3) 0.07800(10) 0.0229(3) Uani 1 1 d . . .
H10 H 0.5018(8) 0.069(4) 0.0716(12) 0.024(5) Uiso 1 1 d . . .
C11 C 0.56336(7) 0.2489(3) 0.04962(11) 0.0264(4) Uani 1 1 d . . .
H11 H 0.5775(8) 0.128(4) 0.0213(14) 0.034(6) Uiso 1 1 d . . .
C12 C 0.58649(6) 0.4566(3) 0.06220(11) 0.0253(4) Uani 1 1 d . . .
H12 H 0.6160(9) 0.489(4) 0.0428(13) 0.032(6) Uiso 1 1 d . . .
C13 C 0.56400(6) 0.6164(3) 0.10426(11) 0.0259(4) Uani 1 1 d . . .
H13 H 0.5795(8) 0.760(4) 0.1146(13) 0.032(6) Uiso 1 1 d . . .
O1W O 0.5000 0.8823(3) 0.2500 0.0233(4) Uani 1 2 d S . .
H1W H 0.5069(9) 0.795(4) 0.2129(14) 0.043(7) 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.050
-1.00 0.00 0.00 0.050
0.00 0.00 1.00 0.120
0.00 0.00 -1.00 0.120
2.00 1.00 0.00 0.300
0.00 -1.00 0.00 0.300
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
O2 S1 O1 119.89(8) . . ?
O2 S1 N1 107.78(8) . . ?
O1 S1 N1 105.35(8) . . ?
O2 S1 C5 107.97(8) . . ?
O1 S1 C5 107.50(8) . . ?
N1 S1 C5 107.83(8) . . ?
C8 N1 S1 121.36(12) . . ?
C9 N2 C13 118.10(15) . . ?
C3 C2 C7 118.56(15) . . ?
C3 C2 C1 120.75(18) . . ?
C7 C2 C1 120.68(17) . . ?
C4 C3 C2 121.47(17) . . ?
C5 C4 C3 118.87(16) . . ?
C4 C5 C6 120.68(15) . . ?
C4 C5 S1 120.59(13) . . ?
C6 C5 S1 118.68(13) . . ?
C7 C6 C5 119.42(16) . . ?
C6 C7 C2 120.99(17) . . ?
N1 C8 C9 110.74(13) . . ?
N2 C9 C10 121.96(15) . . ?
N2 C9 C8 115.13(14) . . ?
C10 C9 C8 122.90(15) . . ?
C9 C10 C11 119.03(17) . . ?
C12 C11 C10 119.23(17) . . ?
C13 C12 C11 117.98(16) . . ?
N2 C13 C12 123.66(17) . . ?
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
S1 O2 1.4328(13) . ?
S1 O1 1.4397(13) . ?
S1 N1 1.6189(14) . ?
S1 C5 1.7664(16) . ?
N1 C8 1.462(2) . ?
N2 C9 1.343(2) . ?
N2 C13 1.343(2) . ?
C1 C2 1.505(2) . ?
C2 C3 1.392(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.392(2) . ?
C4 C5 1.391(2) . ?
C5 C6 1.394(2) . ?
C6 C7 1.387(2) . ?
C8 C9 1.519(2) . ?
C9 C10 1.388(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.384(3) . ?
C12 C13 1.379(3) . ?
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
N1 H1N O1W 0.81(2) 2.05(2) 2.8306(18) 162(2) 1_545
O1W H1W N2 0.85(2) 1.92(2) 2.7695(19) 177(2) .
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.'
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142122
