#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052488.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_7052488
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            'C14 H12 Co F6 N4 O4 S2'
_chemical_formula_weight         537.33
_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
_cell_angle_alpha                93.0150(10)
_cell_angle_beta                 95.5990(10)
_cell_angle_gamma                108.4180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2696(3)
_cell_length_b                   9.8013(3)
_cell_length_c                   13.0497(4)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.1985
_cell_volume                     994.84(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD 1K 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11046
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.789
_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    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.9273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                3872
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           CoL2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052488
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.18133(4) 0.23487(3) 0.28162(2) 0.01633(10) Uani 1 1 d . . .
S11 S 0.17061(7) 0.52323(6) 0.19715(4) 0.01607(13) Uani 1 1 d . . .
S21 S 0.53453(7) 0.18073(7) 0.27292(4) 0.01775(14) Uani 1 1 d . . .
F11 F 0.2660(2) 0.51259(18) 0.01120(12) 0.0319(4) Uani 1 1 d . . .
F12 F 0.3857(2) 0.71762(19) 0.10071(15) 0.0412(5) Uani 1 1 d . . .
F13 F 0.4675(2) 0.5346(2) 0.13504(14) 0.0399(4) Uani 1 1 d . . .
F21 F 0.6092(3) 0.0183(2) 0.41236(14) 0.0441(5) Uani 1 1 d . . .
F22 F 0.6261(2) -0.0524(2) 0.25549(14) 0.0373(4) Uani 1 1 d . . .
F23 F 0.3796(3) -0.0889(2) 0.3085(2) 0.0562(6) Uani 1 1 d . . .
N11 N 0.0080(2) 0.0730(2) 0.18690(15) 0.0153(4) Uani 1 1 d . . .
N12 N 0.1035(2) 0.3549(2) 0.18540(15) 0.0168(4) Uani 1 1 d . . .
N21 N 0.1663(3) 0.2793(2) 0.43348(15) 0.0191(4) Uani 1 1 d . . .
N22 N 0.4054(2) 0.2228(2) 0.33818(15) 0.0174(4) Uani 1 1 d . . .
O11 O 0.0456(2) 0.58950(19) 0.16109(15) 0.0238(4) Uani 1 1 d . . .
O12 O 0.2709(2) 0.57356(19) 0.29638(13) 0.0223(4) Uani 1 1 d . . .
O21 O 0.7107(2) 0.2697(2) 0.29891(14) 0.0250(4) Uani 1 1 d . . .
O22 O 0.4631(3) 0.1498(2) 0.16672(14) 0.0314(5) Uani 1 1 d . . .
C11 C -0.0206(3) -0.0708(3) 0.18976(18) 0.0187(5) Uani 1 1 d . . .
H11B H 0.0432 -0.1026 0.2424 0.022 Uiso 1 1 calc R . .
C12 C -0.1381(3) -0.1726(3) 0.11978(19) 0.0191(5) Uani 1 1 d . . .
H12B H -0.1552 -0.2726 0.1241 0.023 Uiso 1 1 calc R . .
C13 C -0.2317(3) -0.1260(3) 0.04230(18) 0.0189(5) Uani 1 1 d . . .
H13A H -0.3138 -0.1940 -0.0070 0.023 Uiso 1 1 calc R . .
C14 C -0.2037(3) 0.0201(3) 0.03817(18) 0.0183(5) Uani 1 1 d . . .
H14A H -0.2670 0.0538 -0.0136 0.022 Uiso 1 1 calc R . .
C15 C -0.0811(3) 0.1177(3) 0.11100(17) 0.0152(4) Uani 1 1 d . . .
C16 C -0.0437(3) 0.2788(2) 0.10768(18) 0.0164(5) Uani 1 1 d . . .
H16A H -0.0168 0.3070 0.0380 0.020 Uiso 1 1 calc R . .
H16B H -0.1456 0.3053 0.1227 0.020 Uiso 1 1 calc R . .
C17 C 0.3316(3) 0.5750(3) 0.1060(2) 0.0241(5) Uani 1 1 d . . .
C21 C 0.0312(3) 0.3017(3) 0.4733(2) 0.0272(6) Uani 1 1 d . . .
H21B H -0.0719 0.2871 0.4287 0.033 Uiso 1 1 calc R . .
C22 C 0.0374(4) 0.3453(3) 0.5765(2) 0.0290(6) Uani 1 1 d . . .
H22B H -0.0599 0.3594 0.6028 0.035 Uiso 1 1 calc R . .
C23 C 0.1899(3) 0.3681(3) 0.6412(2) 0.0246(5) Uani 1 1 d . . .
H23A H 0.1987 0.3997 0.7122 0.030 Uiso 1 1 calc R . .
C24 C 0.3280(3) 0.3443(3) 0.60092(19) 0.0215(5) Uani 1 1 d . . .
H24A H 0.4319 0.3575 0.6443 0.026 Uiso 1 1 calc R . .
C25 C 0.3137(3) 0.3007(3) 0.49603(18) 0.0171(5) Uani 1 1 d . . .
C26 C 0.4620(3) 0.2772(3) 0.44782(18) 0.0182(5) Uani 1 1 d . . .
H26A H 0.5582 0.3692 0.4529 0.022 Uiso 1 1 calc R . .
H26B H 0.5027 0.2064 0.4850 0.022 Uiso 1 1 calc R . .
C27 C 0.5364(4) 0.0044(3) 0.3138(2) 0.0283(6) Uani 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'
F F 0.0171 0.0103 '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 135.44(8) . . ?
N12 Co N11 82.25(8) . . ?
N22 Co N11 122.17(8) . . ?
N12 Co N21 116.01(9) . . ?
N22 Co N21 81.83(8) . . ?
N11 Co N21 125.16(8) . . ?
O11 S11 O12 119.43(11) . . ?
O11 S11 N12 114.41(11) . . ?
O12 S11 N12 109.64(11) . . ?
O11 S11 C17 103.09(12) . . ?
O12 S11 C17 103.11(11) . . ?
N12 S11 C17 105.22(12) . . ?
O22 S21 O21 119.35(12) . . ?
O22 S21 N22 109.58(11) . . ?
O21 S21 N22 114.52(11) . . ?
O22 S21 C27 103.88(14) . . ?
O21 S21 C27 102.72(12) . . ?
N22 S21 C27 104.87(12) . . ?
C15 N11 C11 118.4(2) . . ?
C15 N11 Co 114.44(16) . . ?
C11 N11 Co 127.14(16) . . ?
C16 N12 S11 119.38(16) . . ?
C16 N12 Co 116.31(15) . . ?
S11 N12 Co 123.70(11) . . ?
C25 N21 C21 119.2(2) . . ?
C25 N21 Co 114.40(16) . . ?
C21 N21 Co 126.05(17) . . ?
C26 N22 S21 118.72(16) . . ?
C26 N22 Co 115.73(15) . . ?
S21 N22 Co 124.99(12) . . ?
N11 C11 C12 122.8(2) . . ?
C11 C12 C13 118.6(2) . . ?
C14 C13 C12 119.2(2) . . ?
C13 C14 C15 119.2(2) . . ?
N11 C15 C14 121.8(2) . . ?
N11 C15 C16 117.4(2) . . ?
C14 C15 C16 120.8(2) . . ?
N12 C16 C15 108.85(18) . . ?
F13 C17 F11 107.9(2) . . ?
F13 C17 F12 108.2(2) . . ?
F11 C17 F12 107.9(2) . . ?
F13 C17 S11 110.96(19) . . ?
F11 C17 S11 110.88(17) . . ?
F12 C17 S11 110.93(19) . . ?
N21 C21 C22 122.4(2) . . ?
C21 C22 C23 118.4(3) . . ?
C24 C23 C22 119.3(2) . . ?
C23 C24 C25 119.5(2) . . ?
N21 C25 C24 121.1(2) . . ?
N21 C25 C26 117.4(2) . . ?
C24 C25 C26 121.5(2) . . ?
N22 C26 C25 109.11(19) . . ?
F23 C27 F22 108.0(2) . . ?
F23 C27 F21 107.5(2) . . ?
F22 C27 F21 107.6(2) . . ?
F23 C27 S21 111.9(2) . . ?
F22 C27 S21 111.22(19) . . ?
F21 C27 S21 110.48(19) . . ?
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 1.962(2) . ?
Co N22 1.968(2) . ?
Co N11 2.028(2) . ?
Co N21 2.031(2) . ?
S11 O11 1.4397(18) . ?
S11 O12 1.4397(18) . ?
S11 N12 1.560(2) . ?
S11 C17 1.841(3) . ?
S21 O22 1.4298(19) . ?
S21 O21 1.4380(18) . ?
S21 N22 1.567(2) . ?
S21 C27 1.840(3) . ?
F11 C17 1.334(3) . ?
F12 C17 1.334(3) . ?
F13 C17 1.333(3) . ?
F21 C27 1.347(4) . ?
F22 C27 1.329(3) . ?
F23 C27 1.322(3) . ?
N11 C15 1.350(3) . ?
N11 C11 1.357(3) . ?
N12 C16 1.474(3) . ?
N21 C25 1.350(3) . ?
N21 C21 1.350(3) . ?
N22 C26 1.477(3) . ?
C11 C12 1.375(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.514(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.381(4) . ?
C24 C25 1.395(3) . ?
C25 C26 1.506(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.'
