#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052485.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_7052485
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 F6 N4 Ni O4 S2'
_chemical_formula_weight         565.16
_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                80.5190(10)
_cell_angle_beta                 80.6090(10)
_cell_angle_gamma                81.5480(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9362(3)
_cell_length_b                   9.4498(3)
_cell_length_c                   14.7162(5)
_cell_measurement_reflns_used    4317
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.441
_cell_volume                     1065.77(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      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11845
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            translucent_purple
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_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)+(0.0581P)²+0.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                4379
_reflns_number_total             4867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           NiL3
_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               7052485
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
Ni1 Ni 0.61888(3) 0.71743(3) 0.743772(16) 0.01621(9) Uani 1 1 d . . .
S20 S 0.97863(6) 0.54848(5) 0.68841(3) 0.01913(12) Uani 1 1 d . . .
S10 S 0.69509(7) 0.98089(5) 0.82373(3) 0.01927(12) Uani 1 1 d . . .
O12 O 0.7922(2) 0.99821(17) 0.73202(10) 0.0252(3) Uani 1 1 d . . .
O21 O 0.9968(2) 0.57988(18) 0.77833(11) 0.0273(3) Uani 1 1 d . . .
F11 F 0.78873(18) 0.91239(15) 0.99040(9) 0.0296(3) Uani 1 1 d . . .
F21 F 0.84288(18) 0.32077(16) 0.78228(9) 0.0315(3) Uani 1 1 d . . .
F13 F 0.9526(2) 1.04851(16) 0.89310(11) 0.0407(4) Uani 1 1 d . . .
F12 F 0.96958(17) 0.82191(16) 0.88301(10) 0.0306(3) Uani 1 1 d . . .
F23 F 0.9220(2) 0.30809(16) 0.63608(10) 0.0353(3) Uani 1 1 d . . .
N11 N 0.4505(2) 0.61471(19) 0.84132(12) 0.0183(3) Uani 1 1 d . . .
O11 O 0.5882(2) 1.10318(17) 0.85816(11) 0.0272(3) Uani 1 1 d . . .
O22 O 1.11798(19) 0.56137(18) 0.61300(11) 0.0256(3) Uani 1 1 d . . .
C16 C 0.4653(3) 0.8212(2) 0.91812(14) 0.0229(4) Uani 1 1 d . . .
H16A H 0.3701 0.9010 0.9121 0.028 Uiso 1 1 calc R . .
H16B H 0.5102 0.8216 0.9770 0.028 Uiso 1 1 calc R . .
C15 C 0.4008(3) 0.6788(2) 0.91914(14) 0.0205(4) Uani 1 1 d . . .
F22 F 1.11230(18) 0.27722(16) 0.72976(12) 0.0387(4) Uani 1 1 d . . .
C26 C 0.7718(3) 0.6290(3) 0.56400(15) 0.0335(6) Uani 1 1 d . . .
H26A H 0.7686 0.5310 0.5493 0.040 Uiso 1 1 calc R . .
H26B H 0.8675 0.6718 0.5217 0.040 Uiso 1 1 calc R . .
N22 N 0.7995(2) 0.6202(2) 0.66116(12) 0.0219(4) Uani 1 1 d . . .
C21 C 0.3578(3) 0.8589(2) 0.61656(16) 0.0247(4) Uani 1 1 d . . .
N21 N 0.5105(2) 0.77512(19) 0.62538(12) 0.0195(3) Uani 1 1 d . . .
C24 C 0.5472(3) 0.7485(3) 0.46378(16) 0.0311(5) Uani 1 1 d . . .
H24A H 0.6141 0.7088 0.4122 0.037 Uiso 1 1 calc R . .
C11 C 0.3920(3) 0.4883(2) 0.83662(15) 0.0223(4) Uani 1 1 d . . .
N12 N 0.6035(2) 0.84129(19) 0.83850(12) 0.0197(3) Uani 1 1 d . . .
C27 C 0.9631(3) 0.3529(2) 0.71016(15) 0.0238(4) Uani 1 1 d . . .
C25 C 0.6038(3) 0.7216(2) 0.55048(14) 0.0230(4) Uani 1 1 d . . .
C17 C 0.8618(3) 0.9384(2) 0.90143(15) 0.0230(4) Uani 1 1 d . . .
C22 C 0.2980(3) 0.8894(3) 0.53079(18) 0.0308(5) Uani 1 1 d . . .
H22B H 0.1917 0.9487 0.5249 0.037 Uiso 1 1 calc R . .
C111 C 0.4445(3) 0.4252(2) 0.74746(16) 0.0252(4) Uani 1 1 d . . .
H11B H 0.5195 0.4869 0.7039 0.038 Uiso 1 1 calc R . .
H11C H 0.3417 0.4194 0.7200 0.038 Uiso 1 1 calc R . .
H11D H 0.5064 0.3281 0.7604 0.038 Uiso 1 1 calc R . .
C12 C 0.2850(3) 0.4232(3) 0.91132(17) 0.0282(5) Uani 1 1 d . . .
H12B H 0.2460 0.3342 0.9078 0.034 Uiso 1 1 calc R . .
C14 C 0.2927(3) 0.6181(3) 0.99495(15) 0.0259(5) Uani 1 1 d . . .
H14A H 0.2588 0.6650 1.0486 0.031 Uiso 1 1 calc R . .
C23 C 0.3924(3) 0.8338(3) 0.45402(17) 0.0336(5) Uani 1 1 d . . .
H23A H 0.3514 0.8539 0.3955 0.040 Uiso 1 1 calc R . .
C211 C 0.2587(3) 0.9131(3) 0.70193(18) 0.0336(5) Uani 1 1 d . . .
H21B H 0.3231 0.8796 0.7545 0.050 Uiso 1 1 calc R . .
H21C H 0.1467 0.8763 0.7159 0.050 Uiso 1 1 calc R . .
H21D H 0.2412 1.0191 0.6915 0.050 Uiso 1 1 calc R . .
C13 C 0.2352(3) 0.4882(3) 0.99101(16) 0.0306(5) Uani 1 1 d . . .
H13A H 0.1624 0.4440 1.0423 0.037 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'
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 Ni1 N22 137.32(8) . . ?
N12 Ni1 N11 82.13(7) . . ?
N22 Ni1 N11 124.26(8) . . ?
N12 Ni1 N21 124.25(7) . . ?
N22 Ni1 N21 82.23(7) . . ?
N11 Ni1 N21 108.20(7) . . ?
O22 S20 O21 120.16(10) . . ?
O22 S20 N22 113.76(10) . . ?
O21 S20 N22 110.02(9) . . ?
O22 S20 C27 102.99(10) . . ?
O21 S20 C27 102.96(10) . . ?
N22 S20 C27 104.87(10) . . ?
O12 S10 O11 119.84(10) . . ?
O12 S10 N12 109.47(9) . . ?
O11 S10 N12 113.92(10) . . ?
O12 S10 C17 103.73(10) . . ?
O11 S10 C17 102.99(10) . . ?
N12 S10 C17 105.01(10) . . ?
C15 N11 C11 119.40(19) . . ?
C15 N11 Ni1 114.49(14) . . ?
C11 N11 Ni1 126.04(14) . . ?
N12 C16 C15 108.49(16) . . ?
N11 C15 C14 121.8(2) . . ?
N11 C15 C16 116.51(18) . . ?
C14 C15 C16 121.63(19) . . ?
N22 C26 C25 108.84(17) . . ?
C26 N22 S20 118.09(15) . . ?
C26 N22 Ni1 117.13(14) . . ?
S20 N22 Ni1 124.44(10) . . ?
N21 C21 C22 120.1(2) . . ?
N21 C21 C211 117.4(2) . . ?
C22 C21 C211 122.5(2) . . ?
C25 N21 C21 119.67(18) . . ?
C25 N21 Ni1 114.15(14) . . ?
C21 N21 Ni1 126.18(15) . . ?
C23 C24 C25 119.0(2) . . ?
N11 C11 C12 120.6(2) . . ?
N11 C11 C111 117.31(19) . . ?
C12 C11 C111 122.1(2) . . ?
C16 N12 S10 118.30(14) . . ?
C16 N12 Ni1 116.29(13) . . ?
S10 N12 Ni1 123.65(10) . . ?
F21 C27 F23 107.97(18) . . ?
F21 C27 F22 107.57(18) . . ?
F23 C27 F22 108.11(18) . . ?
F21 C27 S20 110.80(15) . . ?
F23 C27 S20 111.07(15) . . ?
F22 C27 S20 111.17(15) . . ?
N21 C25 C24 121.8(2) . . ?
N21 C25 C26 117.60(18) . . ?
C24 C25 C26 120.6(2) . . ?
F12 C17 F13 108.32(19) . . ?
F12 C17 F11 107.52(17) . . ?
F13 C17 F11 108.09(18) . . ?
F12 C17 S10 111.84(15) . . ?
F13 C17 S10 110.69(15) . . ?
F11 C17 S10 110.24(15) . . ?
C23 C22 C21 120.4(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C14 C15 118.9(2) . . ?
C24 C23 C22 119.0(2) . . ?
C14 C13 C12 119.2(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
Ni1 N12 1.9412(17) . ?
Ni1 N22 1.9464(17) . ?
Ni1 N11 2.0210(18) . ?
Ni1 N21 2.0276(17) . ?
S20 O22 1.4366(16) . ?
S20 O21 1.4368(16) . ?
S20 N22 1.5670(18) . ?
S20 C27 1.842(2) . ?
S10 O12 1.4378(16) . ?
S10 O11 1.4410(16) . ?
S10 N12 1.5660(18) . ?
S10 C17 1.846(2) . ?
F11 C17 1.341(3) . ?
F21 C27 1.333(2) . ?
F13 C17 1.330(3) . ?
F12 C17 1.327(3) . ?
F23 C27 1.335(3) . ?
N11 C15 1.358(3) . ?
N11 C11 1.359(3) . ?
C16 N12 1.476(3) . ?
C16 C15 1.505(3) . ?
C15 C14 1.390(3) . ?
F22 C27 1.338(3) . ?
C26 N22 1.469(3) . ?
C26 C25 1.506(3) . ?
C21 N21 1.360(3) . ?
C21 C22 1.392(3) . ?
C21 C211 1.493(3) . ?
N21 C25 1.351(3) . ?
C24 C23 1.381(4) . ?
C24 C25 1.393(3) . ?
C11 C12 1.391(3) . ?
C11 C111 1.502(3) . ?
C22 C23 1.385(4) . ?
C12 C13 1.387(4) . ?
C14 C13 1.384(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.'
