#------------------------------------------------------------------------------
#$Date: 2022-04-22 19:38:12 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/04/7050409.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_7050409
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 F6 N4 O4 S2 Zn'
_chemical_formula_weight         543.77
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.193(4)
_cell_angle_beta                 95.817(4)
_cell_angle_gamma                107.145(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2956(8)
_cell_length_b                   9.7213(10)
_cell_length_c                   13.0352(13)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4765
_cell_measurement_theta_min      2.5915
_cell_volume                     995.27(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0210
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10670
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0272
_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)+(0.0320P)²+0.7948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                4166
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206279h.txt
_cod_data_source_block           ZnL2
_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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050409
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
Zn Zn 0.67951(3) 0.72819(2) 0.781830(15) 0.01479(7) Uani 1 1 d . . .
S11 S 0.67519(5) 1.02235(5) 0.69829(3) 0.01502(10) Uani 1 1 d . . .
S21 S 1.03486(6) 0.67874(5) 0.77393(3) 0.01620(10) Uani 1 1 d . . .
F11 F 0.76556(16) 1.01150(14) 0.51106(9) 0.0298(3) Uani 1 1 d . . .
F12 F 0.89113(19) 1.21346(15) 0.60294(11) 0.0402(3) Uani 1 1 d . . .
F13 F 0.96615(17) 1.02340(18) 0.63365(11) 0.0390(3) Uani 1 1 d . . .
F21 F 1.1149(2) 0.51841(16) 0.91526(10) 0.0390(3) Uani 1 1 d . . .
F22 F 1.13232(19) 0.44443(15) 0.75842(11) 0.0372(3) Uani 1 1 d . . .
F23 F 0.8877(2) 0.41019(15) 0.81238(15) 0.0505(4) Uani 1 1 d . . .
N11 N 0.50803(19) 0.56921(17) 0.68629(11) 0.0148(3) Uani 1 1 d . . .
N12 N 0.60645(19) 0.85457(17) 0.68611(12) 0.0158(3) Uani 1 1 d . . .
N21 N 0.6615(2) 0.77477(18) 0.93425(12) 0.0181(3) Uani 1 1 d . . .
N22 N 0.9061(2) 0.72218(18) 0.83854(12) 0.0170(3) Uani 1 1 d . . .
O1 O 0.96261(19) 0.64512(18) 0.66739(11) 0.0285(3) Uani 1 1 d . . .
O2 O 1.20865(17) 0.76763(16) 0.79903(11) 0.0229(3) Uani 1 1 d . . .
O11 O 0.55243(18) 1.09345(15) 0.66350(11) 0.0227(3) Uani 1 1 d . . .
O12 O 0.77641(17) 1.07045(15) 0.79754(10) 0.0213(3) Uani 1 1 d . . .
C11 C 0.4787(2) 0.4247(2) 0.68807(14) 0.0178(4) Uani 1 1 d . . .
C12 C 0.3599(2) 0.3258(2) 0.61747(14) 0.0178(4) Uani 1 1 d . . .
C13 C 0.2666(2) 0.3768(2) 0.54128(14) 0.0179(4) Uani 1 1 d . . .
C14 C 0.2966(2) 0.5245(2) 0.53853(14) 0.0162(3) Uani 1 1 d . . .
C15 C 0.4198(2) 0.6191(2) 0.61189(13) 0.0144(3) Uani 1 1 d . . .
C16 C 0.4578(2) 0.7812(2) 0.60977(14) 0.0156(3) Uani 1 1 d . . .
C17 C 0.8332(3) 1.0705(2) 0.60636(16) 0.0230(4) Uani 1 1 d . . .
C21 C 0.5253(3) 0.7961(2) 0.97427(16) 0.0247(4) Uani 1 1 d . . .
C22 C 0.5316(3) 0.8416(3) 1.07726(16) 0.0264(4) Uani 1 1 d . . .
C23 C 0.6844(3) 0.8680(2) 1.14127(15) 0.0223(4) Uani 1 1 d . . .
C24 C 0.8237(3) 0.8459(2) 1.10104(14) 0.0192(4) Uani 1 1 d . . .
C25 C 0.8088(2) 0.79971(19) 0.99597(13) 0.0150(3) Uani 1 1 d . . .
C26 C 0.9600(2) 0.7793(2) 0.94777(14) 0.0165(3) Uani 1 1 d . . .
C27 C 1.0414(3) 0.5028(2) 0.81643(17) 0.0270(4) Uani 1 1 d . . .
H11 H 0.545(3) 0.396(2) 0.7389(18) 0.019(5) Uiso 1 1 d . . .
H12 H 0.341(3) 0.228(3) 0.6201(17) 0.018(5) Uiso 1 1 d . . .
H13 H 0.184(3) 0.311(2) 0.4927(17) 0.015(5) Uiso 1 1 d . . .
H14 H 0.239(3) 0.562(2) 0.4887(18) 0.019(6) Uiso 1 1 d . . .
H16A H 0.356(3) 0.806(2) 0.6274(16) 0.013(5) Uiso 1 1 d . . .
H16B H 0.482(3) 0.810(2) 0.5403(17) 0.014(5) Uiso 1 1 d . . .
H21 H 0.430(3) 0.780(3) 0.927(2) 0.030(7) Uiso 1 1 d . . .
H22 H 0.434(4) 0.858(3) 1.103(2) 0.039(7) Uiso 1 1 d . . .
H23 H 0.692(3) 0.902(3) 1.212(2) 0.038(7) Uiso 1 1 d . . .
H24 H 0.930(3) 0.863(3) 1.1433(19) 0.027(6) Uiso 1 1 d . . .
H26A H 1.050(3) 0.867(3) 0.9576(18) 0.021(6) Uiso 1 1 d . . .
H26B H 1.000(3) 0.711(3) 0.9881(19) 0.026(6) 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'
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'
Zn Zn 0.2839 1.4301 '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
N22 Zn N12 131.99(7) . . ?
N22 Zn N11 124.75(6) . . ?
N12 Zn N11 83.12(6) . . ?
N22 Zn N21 82.44(6) . . ?
N12 Zn N21 114.93(7) . . ?
N11 Zn N21 124.98(6) . . ?
O11 S11 O12 119.25(9) . . ?
O11 S11 N12 114.42(9) . . ?
O12 S11 N12 109.68(8) . . ?
O11 S11 C17 103.05(9) . . ?
O12 S11 C17 103.06(9) . . ?
N12 S11 C17 105.50(9) . . ?
O1 S21 O2 119.39(9) . . ?
O1 S21 N22 109.47(9) . . ?
O2 S21 N22 114.81(9) . . ?
O1 S21 C27 103.59(10) . . ?
O2 S21 C27 102.73(10) . . ?
N22 S21 C27 104.85(9) . . ?
C15 N11 C11 119.12(16) . . ?
C15 N11 Zn 113.43(12) . . ?
C11 N11 Zn 127.42(12) . . ?
C16 N12 S11 119.77(12) . . ?
C16 N12 Zn 115.10(11) . . ?
S11 N12 Zn 124.35(9) . . ?
C25 N21 C21 119.38(16) . . ?
C25 N21 Zn 113.47(12) . . ?
C21 N21 Zn 126.79(13) . . ?
C26 N22 S21 119.44(13) . . ?
C26 N22 Zn 115.28(12) . . ?
S21 N22 Zn 124.90(9) . . ?
N11 C11 C12 122.38(17) . . ?
C11 C12 C13 118.70(18) . . ?
C14 C13 C12 119.29(17) . . ?
C13 C14 C15 119.18(17) . . ?
N11 C15 C14 121.31(17) . . ?
N11 C15 C16 118.23(16) . . ?
C14 C15 C16 120.46(15) . . ?
N12 C16 C15 109.11(14) . . ?
F11 C17 F12 107.94(17) . . ?
F11 C17 F13 107.91(17) . . ?
F12 C17 F13 107.94(17) . . ?
F11 C17 S11 110.88(13) . . ?
F12 C17 S11 111.21(14) . . ?
F13 C17 S11 110.83(14) . . ?
N21 C21 C22 122.30(19) . . ?
C21 C22 C23 118.39(19) . . ?
C24 C23 C22 119.62(18) . . ?
C23 C24 C25 119.08(18) . . ?
N21 C25 C24 121.22(17) . . ?
N21 C25 C26 117.92(15) . . ?
C24 C25 C26 120.84(16) . . ?
N22 C26 C25 109.33(14) . . ?
F23 C27 F22 108.44(18) . . ?
F23 C27 F21 107.28(18) . . ?
F22 C27 F21 107.34(18) . . ?
F23 C27 S21 111.92(16) . . ?
F22 C27 S21 111.20(15) . . ?
F21 C27 S21 110.47(15) . . ?
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
Zn N22 1.9674(15) . ?
Zn N12 1.9723(15) . ?
Zn N11 2.0232(16) . ?
Zn N21 2.0432(16) . ?
S11 O11 1.4411(14) . ?
S11 O12 1.4417(13) . ?
S11 N12 1.5541(16) . ?
S11 C17 1.842(2) . ?
S21 O1 1.4353(14) . ?
S21 O2 1.4390(14) . ?
S21 N22 1.5612(16) . ?
S21 C27 1.841(2) . ?
F11 C17 1.333(2) . ?
F12 C17 1.335(2) . ?
F13 C17 1.338(2) . ?
F21 C27 1.349(3) . ?
F22 C27 1.335(2) . ?
F23 C27 1.320(3) . ?
N11 C15 1.352(2) . ?
N11 C11 1.355(2) . ?
N12 C16 1.474(2) . ?
N21 C25 1.343(2) . ?
N21 C21 1.355(3) . ?
N22 C26 1.474(2) . ?
C11 C12 1.379(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.398(2) . ?
C15 C16 1.516(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.399(2) . ?
C25 C26 1.517(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.'
