#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012678.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_7012678
loop_
_publ_author_name
'Sousa-Pedrares, Antonio'
'Romero, Jaime'
'Arturo García-Vázquez, José'
'Luz Durán, María'
'Casanova, Isabel'
'Sousa, Antonio'
_publ_section_title
;
 Electrochemical synthesis and structural characterisation of zinc,
 cadmium and mercury complexes of heterocyclic bidentate ligands (N, S)
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1379
_journal_page_last               1388
_journal_paper_doi               10.1039/b300133b
_journal_year                    2003
_chemical_formula_sum            'C22 H14 F6 N4 S2 Zn'
_chemical_formula_weight         577.86
_chemical_name_systematic        ?
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.986(8)
_cell_angle_beta                 85.496(8)
_cell_angle_gamma                82.258(8)
_cell_formula_units_Z            2
_cell_length_a                   8.261(4)
_cell_length_b                   13.050(7)
_cell_length_c                   13.345(7)
_cell_measurement_reflns_used    877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     1321.0(12)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4500
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0539
_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)+(0.1021P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                2876
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300133b.txt
_cod_data_source_block           '[Zn(3-CF3-pyS)2(bipy)]'
_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_database_code               7012678
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
Zn1 Zn 0.13370(7) 0.68190(5) 0.16499(5) 0.0583(3) Uani 1 1 d . . .
S1 S 0.12354(16) 0.48915(11) 0.15882(13) 0.0650(4) Uani 1 1 d . . .
S2 S -0.14508(18) 0.73671(11) 0.22428(12) 0.0665(4) Uani 1 1 d . . .
F1 F 0.3340(6) 0.2422(3) 0.2465(4) 0.1112(13) Uani 1 1 d . . .
F2 F 0.3369(6) 0.3139(4) 0.0763(4) 0.1149(14) Uani 1 1 d . . .
F3 F 0.5557(5) 0.2369(4) 0.1553(6) 0.174(3) Uani 1 1 d . . .
F4 F -0.4003(6) 0.6679(6) 0.4192(5) 0.160(2) Uani 1 1 d . . .
F5 F -0.3533(8) 0.7045(7) 0.5550(5) 0.216(4) Uani 1 1 d . . .
F6 F -0.3399(8) 0.8288(5) 0.3929(5) 0.173(3) Uani 1 1 d . . .
N1 N 0.3678(5) 0.5873(3) 0.1721(4) 0.0598(11) Uani 1 1 d . . .
N2 N 0.1069(6) 0.6500(4) 0.3422(4) 0.0700(13) Uani 1 1 d . . .
N4 N 0.1054(5) 0.7757(3) -0.0045(3) 0.0551(10) Uani 1 1 d . . .
N3 N 0.2389(5) 0.8380(3) 0.1351(4) 0.0603(11) Uani 1 1 d . . .
C1 C 0.3299(6) 0.4916(4) 0.1657(4) 0.0532(12) Uani 1 1 d . . .
C2 C 0.4573(7) 0.4084(4) 0.1664(5) 0.0670(15) Uani 1 1 d . . .
C3 C 0.6156(7) 0.4262(6) 0.1744(6) 0.0861(19) Uani 1 1 d . . .
H3 H 0.7001 0.3706 0.1763 0.103 Uiso 1 1 calc R . .
C4 C 0.6522(7) 0.5241(6) 0.1795(6) 0.087(2) Uani 1 1 d . . .
H4 H 0.7595 0.5365 0.1830 0.104 Uiso 1 1 calc R . .
C5 C 0.5251(7) 0.6014(5) 0.1794(5) 0.0755(16) Uani 1 1 d . . .
H5 H 0.5470 0.6673 0.1845 0.091 Uiso 1 1 calc R . .
C6 C 0.4232(8) 0.3016(6) 0.1622(7) 0.091(2) Uani 1 1 d . . .
C7 C -0.0515(7) 0.6877(4) 0.3473(5) 0.0633(14) Uani 1 1 d . . .
C8 C -0.1278(9) 0.6824(6) 0.4461(5) 0.0836(18) Uani 1 1 d . . .
C9 C -0.0341(12) 0.6379(7) 0.5366(6) 0.113(3) Uani 1 1 d . . .
H9 H -0.0803 0.6333 0.6038 0.136 Uiso 1 1 calc R . .
C10 C 0.1313(12) 0.5996(7) 0.5271(7) 0.119(3) Uani 1 1 d . . .
H10 H 0.1960 0.5699 0.5876 0.143 Uiso 1 1 calc R . .
C11 C 0.1942(9) 0.6063(6) 0.4302(7) 0.095(2) Uani 1 1 d . . .
H11 H 0.3032 0.5794 0.4242 0.114 Uiso 1 1 calc R . .
C12 C -0.3080(13) 0.7164(10) 0.4550(7) 0.130(3) Uani 1 1 d . . .
C13 C 0.3067(8) 0.8649(5) 0.2097(5) 0.0787(17) Uani 1 1 d . . .
H13 H 0.3170 0.8122 0.2795 0.094 Uiso 1 1 calc R . .
C14 C 0.3609(8) 0.9661(5) 0.1872(6) 0.0820(18) Uani 1 1 d . . .
H14 H 0.4090 0.9812 0.2401 0.098 Uiso 1 1 calc R . .
C15 C 0.3428(8) 1.0444(5) 0.0853(6) 0.0820(18) Uani 1 1 d . . .
H15 H 0.3779 1.1140 0.0678 0.098 Uiso 1 1 calc R . .
C16 C 0.2722(7) 1.0189(4) 0.0094(5) 0.0711(16) Uani 1 1 d . . .
H16 H 0.2579 1.0717 -0.0601 0.085 Uiso 1 1 calc R . .
C17 C 0.2220(6) 0.9144(4) 0.0361(4) 0.0546(12) Uani 1 1 d . . .
C18 C 0.1499(6) 0.8805(4) -0.0432(4) 0.0555(13) Uani 1 1 d . . .
C19 C 0.1286(7) 0.9493(5) -0.1493(5) 0.0731(16) Uani 1 1 d . . .
H19 H 0.1583 1.0211 -0.1745 0.088 Uiso 1 1 calc R . .
C20 C 0.0617(8) 0.9098(6) -0.2187(5) 0.0843(18) Uani 1 1 d . . .
H20 H 0.0465 0.9550 -0.2909 0.101 Uiso 1 1 calc R . .
C21 C 0.0182(7) 0.8027(6) -0.1793(5) 0.0787(17) Uani 1 1 d . . .
H21 H -0.0243 0.7742 -0.2247 0.094 Uiso 1 1 calc R . .
C22 C 0.0394(6) 0.7395(5) -0.0720(5) 0.0648(14) Uani 1 1 d . . .
H22 H 0.0065 0.6685 -0.0447 0.078 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'
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
N1 Zn1 N4 103.56(16) . . ?
N1 Zn1 N3 93.42(16) . . ?
N4 Zn1 N3 75.13(16) . . ?
N1 Zn1 N2 96.16(17) . . ?
N4 Zn1 N2 156.20(16) . . ?
N3 Zn1 N2 90.67(16) . . ?
N1 Zn1 S2 158.59(13) . . ?
N4 Zn1 S2 96.78(11) . . ?
N3 Zn1 S2 98.25(12) . . ?
N2 Zn1 S2 65.96(13) . . ?
N1 Zn1 S1 65.97(12) . . ?
N4 Zn1 S1 97.29(12) . . ?
N3 Zn1 S1 156.15(12) . . ?
N2 Zn1 S1 102.90(12) . . ?
S2 Zn1 S1 105.15(5) . . ?
C1 S1 Zn1 78.08(17) . . ?
C7 S2 Zn1 81.1(2) . . ?
C5 N1 C1 120.4(4) . . ?
C5 N1 Zn1 137.0(4) . . ?
C1 N1 Zn1 102.6(3) . . ?
C11 N2 C7 121.0(6) . . ?
C11 N2 Zn1 139.7(5) . . ?
C7 N2 Zn1 99.3(3) . . ?
C22 N4 C18 118.8(5) . . ?
C22 N4 Zn1 124.1(4) . . ?
C18 N4 Zn1 117.0(3) . . ?
C17 N3 C13 118.1(5) . . ?
C17 N3 Zn1 115.7(3) . . ?
C13 N3 Zn1 126.0(4) . . ?
N1 C1 C2 118.7(4) . . ?
N1 C1 S1 113.3(3) . . ?
C2 C1 S1 128.0(4) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C6 120.0(5) . . ?
C1 C2 C6 121.1(5) . . ?
C2 C3 C4 121.7(5) . . ?
C5 C4 C3 117.1(5) . . ?
N1 C5 C4 123.2(6) . . ?
F3 C6 F1 107.1(6) . . ?
F3 C6 F2 104.5(6) . . ?
F1 C6 F2 103.8(6) . . ?
F3 C6 C2 113.2(6) . . ?
F1 C6 C2 113.9(6) . . ?
F2 C6 C2 113.5(6) . . ?
N2 C7 C8 120.6(5) . . ?
N2 C7 S2 113.7(4) . . ?
C8 C7 S2 125.7(5) . . ?
C9 C8 C7 117.5(7) . . ?
C9 C8 C12 120.9(7) . . ?
C7 C8 C12 121.5(6) . . ?
C8 C9 C10 119.8(8) . . ?
C11 C10 C9 118.9(7) . . ?
N2 C11 C10 122.2(7) . . ?
F4 C12 F5 109.5(11) . . ?
F4 C12 F6 105.3(9) . . ?
F5 C12 F6 106.7(8) . . ?
F4 C12 C8 115.3(8) . . ?
F5 C12 C8 111.2(8) . . ?
F6 C12 C8 108.4(9) . . ?
N3 C13 C14 123.1(6) . . ?
C15 C14 C13 118.5(6) . . ?
C14 C15 C16 119.0(6) . . ?
C15 C16 C17 120.0(6) . . ?
N3 C17 C16 121.2(5) . . ?
N3 C17 C18 116.2(4) . . ?
C16 C17 C18 122.6(5) . . ?
N4 C18 C19 121.4(5) . . ?
N4 C18 C17 115.6(4) . . ?
C19 C18 C17 122.9(5) . . ?
C18 C19 C20 118.9(6) . . ?
C21 C20 C19 119.5(6) . . ?
C22 C21 C20 118.4(6) . . ?
N4 C22 C21 122.8(5) . . ?
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
Zn1 N1 2.138(4) . ?
Zn1 N4 2.144(4) . ?
Zn1 N3 2.209(4) . ?
Zn1 N2 2.241(5) . ?
Zn1 S2 2.4770(19) . ?
Zn1 S1 2.5602(19) . ?
S1 C1 1.719(5) . ?
S2 C7 1.727(6) . ?
F1 C6 1.334(9) . ?
F2 C6 1.344(8) . ?
F3 C6 1.309(7) . ?
F4 C12 1.275(12) . ?
F5 C12 1.314(9) . ?
F6 C12 1.388(12) . ?
N1 C5 1.353(7) . ?
N1 C1 1.362(6) . ?
N2 C11 1.320(8) . ?
N2 C7 1.340(7) . ?
N4 C22 1.341(6) . ?
N4 C18 1.360(6) . ?
N3 C17 1.327(6) . ?
N3 C13 1.353(7) . ?
C1 C2 1.405(7) . ?
C2 C3 1.378(8) . ?
C2 C6 1.480(8) . ?
C3 C4 1.380(8) . ?
C4 C5 1.354(8) . ?
C7 C8 1.397(8) . ?
C8 C9 1.377(10) . ?
C8 C12 1.503(11) . ?
C9 C10 1.403(11) . ?
C10 C11 1.331(11) . ?
C13 C14 1.370(8) . ?
C14 C15 1.365(9) . ?
C15 C16 1.369(8) . ?
C16 C17 1.388(7) . ?
C17 C18 1.480(7) . ?
C18 C19 1.373(8) . ?
C19 C20 1.394(8) . ?
C20 C21 1.383(9) . ?
C21 C22 1.371(8) . ?
