#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052481.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_7052481
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            'C16 H16 Cu F6 N4 O4 S2'
_chemical_formula_weight         569.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4495(3)
_cell_length_b                   14.0233(4)
_cell_length_c                   15.1965(4)
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.4635
_cell_measurement_theta_min      2.4955
_cell_volume                     2138.19(10)
_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      105(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  '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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25767
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.94005
_exptl_absorpt_correction_T_min  0.74347
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 1999)'
_exptl_crystal_colour            clear_light_green
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0345
_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)+(0.0379P)²+2.7643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                4016
_reflns_number_total             4905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           CuL3
_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      P2(1)/c
_cod_database_code               7052481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.85043(3) 0.65333(2) 0.216585(19) 0.01252(9) Uani 1 1 d . . .
S10 S 0.75670(6) 0.56798(4) 0.37274(4) 0.01329(13) Uani 1 1 d . . .
S20 S 0.79828(6) 0.48932(5) 0.06859(4) 0.01578(14) Uani 1 1 d . . .
O11 O 0.79679(17) 0.47957(13) 0.42111(12) 0.0179(4) Uani 1 1 d . . .
N21 N 0.69395(19) 0.73723(15) 0.18515(14) 0.0137(4) Uani 1 1 d . . .
O22 O 0.94027(18) 0.48363(14) 0.08601(13) 0.0226(4) Uani 1 1 d . . .
F22 F 0.63818(18) 0.39180(13) 0.14394(13) 0.0346(4) Uani 1 1 d . . .
F11 F 0.82074(18) 0.64940(15) 0.53452(12) 0.0384(5) Uani 1 1 d . . .
F12 F 0.61641(16) 0.60155(13) 0.48850(11) 0.0293(4) Uani 1 1 d . . .
F21 F 0.8000(2) 0.31013(12) 0.11895(13) 0.0360(4) Uani 1 1 d . . .
O21 O 0.71215(18) 0.46099(14) -0.01941(12) 0.0221(4) Uani 1 1 d . . .
N12 N 0.87184(19) 0.62185(15) 0.34644(14) 0.0138(4) Uani 1 1 d . . .
N11 N 1.04581(19) 0.63485(14) 0.24955(14) 0.0131(4) Uani 1 1 d . . .
F23 F 0.83887(19) 0.40961(13) 0.23191(11) 0.0331(4) Uani 1 1 d . . .
O12 O 0.63634(17) 0.57062(14) 0.29830(12) 0.0210(4) Uani 1 1 d . . .
N22 N 0.7565(2) 0.58657(15) 0.10290(14) 0.0140(4) Uani 1 1 d . . .
F13 F 0.6760(2) 0.72850(13) 0.43026(14) 0.0458(5) Uani 1 1 d . . .
C25 C 0.5903(2) 0.70189(18) 0.11930(17) 0.0151(5) Uani 1 1 d . . .
C21 C 0.6805(3) 0.81837(18) 0.23016(18) 0.0177(5) Uani 1 1 d . . .
C26 C 0.6137(2) 0.61174(19) 0.07180(17) 0.0173(5) Uani 1 1 d . . .
H26A H 0.5596 0.5592 0.0863 0.021 Uiso 1 1 calc R . .
H26B H 0.5862 0.6215 0.0046 0.021 Uiso 1 1 calc R . .
C12 C 1.2605(2) 0.62626(19) 0.22402(18) 0.0180(5) Uani 1 1 d . . .
H12B H 1.3150 0.6330 0.1838 0.022 Uiso 1 1 calc R . .
C17 C 0.7150(3) 0.6414(2) 0.46076(19) 0.0239(6) Uani 1 1 d . . .
C24 C 0.4663(2) 0.74627(19) 0.09647(18) 0.0194(5) Uani 1 1 d . . .
H24A H 0.3943 0.7217 0.0489 0.023 Uiso 1 1 calc R . .
C15 C 1.1005(2) 0.60635(17) 0.33741(16) 0.0135(5) Uani 1 1 d . . .
C211 C 0.8034(3) 0.8585(2) 0.29756(19) 0.0236(6) Uani 1 1 d . . .
H21B H 0.8793 0.8162 0.3011 0.035 Uiso 1 1 calc R . .
H21C H 0.7882 0.8635 0.3582 0.035 Uiso 1 1 calc R . .
H21D H 0.8225 0.9219 0.2772 0.035 Uiso 1 1 calc R . .
C11 C 1.1254(2) 0.64704(18) 0.19336(17) 0.0155(5) Uani 1 1 d . . .
C13 C 1.3159(2) 0.59571(19) 0.31345(18) 0.0187(5) Uani 1 1 d . . .
H13A H 1.4083 0.5814 0.3347 0.022 Uiso 1 1 calc R . .
C27 C 0.7663(3) 0.3959(2) 0.14525(18) 0.0227(6) Uani 1 1 d . . .
C16 C 1.0098(2) 0.6010(2) 0.39920(17) 0.0182(5) Uani 1 1 d . . .
H16A H 1.0147 0.5365 0.4264 0.022 Uiso 1 1 calc R . .
H16B H 1.0393 0.6477 0.4497 0.022 Uiso 1 1 calc R . .
C22 C 0.5576(3) 0.86376(19) 0.21132(19) 0.0212(6) Uani 1 1 d . . .
H22B H 0.5474 0.9197 0.2440 0.025 Uiso 1 1 calc R . .
C14 C 1.2353(2) 0.58634(18) 0.37137(17) 0.0164(5) Uani 1 1 d . . .
H14A H 1.2716 0.5666 0.4331 0.020 Uiso 1 1 calc R . .
C23 C 0.4500(3) 0.82704(19) 0.1447(2) 0.0222(6) Uani 1 1 d . . .
H23A H 0.3654 0.8572 0.1320 0.027 Uiso 1 1 calc R . .
C111 C 1.0648(3) 0.6880(2) 0.09979(18) 0.0215(6) Uani 1 1 d . . .
H11B H 0.9691 0.6976 0.0905 0.032 Uiso 1 1 calc R . .
H11C H 1.0787 0.6438 0.0533 0.032 Uiso 1 1 calc R . .
H11D H 1.1072 0.7492 0.0944 0.032 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'
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'
Cu Cu 0.3201 1.2651 '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
N21 Cu1 N22 83.92(8) . . ?
N21 Cu1 N12 103.40(8) . . ?
N22 Cu1 N12 131.34(9) . . ?
N21 Cu1 N11 150.57(9) . . ?
N22 Cu1 N11 112.72(8) . . ?
N12 Cu1 N11 84.07(8) . . ?
O12 S10 O11 119.25(11) . . ?
O12 S10 N12 110.66(11) . . ?
O11 S10 N12 114.25(11) . . ?
O12 S10 C17 103.04(12) . . ?
O11 S10 C17 101.83(12) . . ?
N12 S10 C17 105.77(12) . . ?
O22 S20 O21 120.04(11) . . ?
O22 S20 N22 110.94(11) . . ?
O21 S20 N22 112.87(11) . . ?
O22 S20 C27 101.79(12) . . ?
O21 S20 C27 102.33(12) . . ?
N22 S20 C27 106.97(12) . . ?
C25 N21 C21 120.6(2) . . ?
C25 N21 Cu1 113.76(17) . . ?
C21 N21 Cu1 125.27(17) . . ?
C16 N12 S10 118.17(17) . . ?
C16 N12 Cu1 114.19(15) . . ?
S10 N12 Cu1 118.90(11) . . ?
C15 N11 C11 119.4(2) . . ?
C15 N11 Cu1 114.14(15) . . ?
C11 N11 Cu1 126.42(17) . . ?
C26 N22 S20 116.92(17) . . ?
C26 N22 Cu1 112.26(15) . . ?
S20 N22 Cu1 126.11(12) . . ?
N21 C25 C24 121.4(2) . . ?
N21 C25 C26 117.3(2) . . ?
C24 C25 C26 121.3(2) . . ?
N21 C21 C22 120.0(2) . . ?
N21 C21 C211 117.8(2) . . ?
C22 C21 C211 122.1(2) . . ?
N22 C26 C25 109.3(2) . . ?
C13 C12 C11 120.0(2) . . ?
F13 C17 F12 107.7(2) . . ?
F13 C17 F11 108.4(2) . . ?
F12 C17 F11 107.4(2) . . ?
F13 C17 S10 111.94(19) . . ?
F12 C17 S10 110.86(19) . . ?
F11 C17 S10 110.43(19) . . ?
C23 C24 C25 118.5(2) . . ?
N11 C15 C14 122.0(2) . . ?
N11 C15 C16 117.4(2) . . ?
C14 C15 C16 120.5(2) . . ?
N11 C11 C12 120.4(2) . . ?
N11 C11 C111 118.3(2) . . ?
C12 C11 C111 121.2(2) . . ?
C14 C13 C12 119.4(2) . . ?
F22 C27 F23 108.1(2) . . ?
F22 C27 F21 107.6(2) . . ?
F23 C27 F21 107.3(2) . . ?
F22 C27 S20 112.27(19) . . ?
F23 C27 S20 111.53(19) . . ?
F21 C27 S20 109.81(18) . . ?
N12 C16 C15 110.0(2) . . ?
C23 C22 C21 119.7(2) . . ?
C13 C14 C15 118.7(2) . . ?
C24 C23 C22 119.8(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
Cu1 N21 1.962(2) . ?
Cu1 N22 1.969(2) . ?
Cu1 N12 1.973(2) . ?
Cu1 N11 1.9786(19) . ?
S10 O12 1.4380(18) . ?
S10 O11 1.4426(19) . ?
S10 N12 1.564(2) . ?
S10 C17 1.834(3) . ?
S20 O22 1.4348(19) . ?
S20 O21 1.4436(19) . ?
S20 N22 1.565(2) . ?
S20 C27 1.845(3) . ?
N21 C25 1.347(3) . ?
N21 C21 1.355(3) . ?
F22 C27 1.335(3) . ?
F11 C17 1.341(3) . ?
F12 C17 1.339(3) . ?
F21 C27 1.345(3) . ?
N12 C16 1.470(3) . ?
N11 C15 1.357(3) . ?
N11 C11 1.359(3) . ?
F23 C27 1.337(3) . ?
N22 C26 1.477(3) . ?
F13 C17 1.330(3) . ?
C25 C24 1.391(3) . ?
C25 C26 1.509(4) . ?
C21 C22 1.390(4) . ?
C21 C211 1.510(4) . ?
C12 C13 1.388(4) . ?
C12 C11 1.388(3) . ?
C24 C23 1.385(4) . ?
C15 C14 1.387(3) . ?
C15 C16 1.511(3) . ?
C11 C111 1.500(3) . ?
C13 C14 1.384(4) . ?
C22 C23 1.385(4) . ?
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.'
