#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012682.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_7012682
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            'C15 H13 Cd F6 N3 O S2'
_chemical_formula_weight         541.80
_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                109.534(5)
_cell_angle_beta                 105.748(5)
_cell_angle_gamma                96.928(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1086(17)
_cell_length_b                   11.338(2)
_cell_length_c                   12.460(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1010.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18110
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0340
_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)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3012
_reflns_number_total             6166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300133b.txt
_cod_data_source_block           '[Cd(3-CF3-pyS)2(DMF)]2'
_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               7012682
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
Cd1 Cd 0.99688(3) 0.93000(2) 0.61735(2) 0.03712(8) Uani 1 1 d . . .
S1 S 1.28866(11) 0.87894(8) 0.70135(8) 0.0458(2) Uani 1 1 d . . .
S2 S 0.92896(11) 0.82999(8) 0.36101(7) 0.0383(2) Uani 1 1 d . . .
N1 N 0.9882(4) 0.7194(3) 0.6333(2) 0.0424(7) Uani 1 1 d . . .
N2 N 0.7123(3) 0.8607(2) 0.4838(2) 0.0361(6) Uani 1 1 d . . .
N3 N 0.8883(4) 1.1201(3) 0.9563(3) 0.0608(9) Uani 1 1 d . . .
O1 O 0.8721(3) 0.9915(3) 0.7705(2) 0.0593(7) Uani 1 1 d . . .
F1 F 1.5106(4) 0.7224(3) 0.8371(3) 0.1160(10) Uani 1 1 d . . .
F2 F 1.4943(4) 0.6609(3) 0.6544(3) 0.1190(11) Uani 1 1 d . . .
F3 F 1.4573(4) 0.5237(3) 0.7281(3) 0.1378(13) Uani 1 1 d . . .
F4 F 0.6298(3) 0.8049(2) 0.11426(19) 0.0829(7) Uani 1 1 d . . .
F5 F 0.6465(3) 0.6233(2) 0.12348(19) 0.0878(8) Uani 1 1 d . . .
F6 F 0.3960(3) 0.6638(3) 0.0674(2) 0.1022(9) Uani 1 1 d . . .
C1 C 1.1629(4) 0.7315(3) 0.6739(3) 0.0375(8) Uani 1 1 d . . .
C2 C 1.2298(5) 0.6275(3) 0.6911(3) 0.0469(9) Uani 1 1 d . . .
C3 C 1.1139(6) 0.5193(4) 0.6727(4) 0.0652(11) Uani 1 1 d . . .
H3 H 1.1561 0.4511 0.6866 0.078 Uiso 1 1 calc R . .
C4 C 0.9367(6) 0.5099(4) 0.6342(4) 0.0706(12) Uani 1 1 d . . .
H4 H 0.8573 0.4363 0.6218 0.085 Uiso 1 1 calc R . .
C5 C 0.8790(5) 0.6112(4) 0.6142(3) 0.0589(10) Uani 1 1 d . . .
H5 H 0.7582 0.6045 0.5860 0.071 Uiso 1 1 calc R . .
C6 C 1.4208(6) 0.6346(5) 0.7272(5) 0.0736(13) Uani 1 1 d . . .
C7 C 0.7174(4) 0.8177(3) 0.3715(3) 0.0348(7) Uani 1 1 d . . .
C8 C 0.5596(4) 0.7658(3) 0.2727(3) 0.0420(8) Uani 1 1 d . . .
C9 C 0.4023(5) 0.7622(3) 0.2963(4) 0.0572(10) Uani 1 1 d . . .
H9 H 0.2962 0.7285 0.2324 0.069 Uiso 1 1 calc R . .
C10 C 0.4010(5) 0.8072(4) 0.4117(4) 0.0592(11) Uani 1 1 d . . .
H10 H 0.2952 0.8052 0.4275 0.071 Uiso 1 1 calc R . .
C11 C 0.5581(5) 0.8553(3) 0.5036(3) 0.0485(9) Uani 1 1 d . . .
H11 H 0.5580 0.8855 0.5827 0.058 Uiso 1 1 calc R . .
C12 C 0.5592(5) 0.7148(4) 0.1454(3) 0.0613(11) Uani 1 1 d . . .
C13 C 0.9417(5) 1.0867(4) 0.8629(4) 0.0603(11) Uani 1 1 d . . .
H13 H 1.0417 1.1404 0.8675 0.072 Uiso 1 1 calc R . .
C14 C 0.9850(7) 1.2340(5) 1.0621(4) 0.1123(19) Uani 1 1 d . . .
H14A H 1.0759 1.2805 1.0459 0.168 Uiso 1 1 calc R . .
H14B H 1.0372 1.2097 1.1281 0.168 Uiso 1 1 calc R . .
H14C H 0.9062 1.2875 1.0829 0.168 Uiso 1 1 calc R . .
C15 C 0.7381(6) 1.0438(5) 0.9606(4) 0.0883(15) Uani 1 1 d . . .
H15A H 0.6477 1.0910 0.9635 0.133 Uiso 1 1 calc R . .
H15B H 0.7714 1.0237 1.0313 0.133 Uiso 1 1 calc R . .
H15C H 0.6946 0.9655 0.8899 0.133 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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N2 Cd1 O1 86.41(9) . . ?
N2 Cd1 N1 91.48(9) . . ?
O1 Cd1 N1 89.33(9) . . ?
N2 Cd1 S1 148.99(7) . . ?
O1 Cd1 S1 108.51(7) . . ?
N1 Cd1 S1 62.57(7) . . ?
N2 Cd1 S2 100.83(6) . 2_776 ?
O1 Cd1 S2 89.55(7) . 2_776 ?
N1 Cd1 S2 167.55(7) . 2_776 ?
S1 Cd1 S2 106.17(3) . 2_776 ?
N2 Cd1 S2 59.24(7) . . ?
O1 Cd1 S2 145.47(7) . . ?
N1 Cd1 S2 94.56(6) . . ?
S1 Cd1 S2 103.65(3) . . ?
S2 Cd1 S2 93.39(3) 2_776 . ?
C1 S1 Cd1 85.16(11) . . ?
C7 S2 Cd1 100.10(10) . 2_776 ?
C7 S2 Cd1 77.07(11) . . ?
Cd1 S2 Cd1 86.61(3) 2_776 . ?
C5 N1 C1 119.8(3) . . ?
C5 N1 Cd1 143.0(3) . . ?
C1 N1 Cd1 97.2(2) . . ?
C7 N2 C11 120.5(3) . . ?
C7 N2 Cd1 108.76(19) . . ?
C11 N2 Cd1 130.7(2) . . ?
C13 N3 C15 122.1(4) . . ?
C13 N3 C14 120.5(4) . . ?
C15 N3 C14 117.3(4) . . ?
C13 O1 Cd1 122.5(3) . . ?
N1 C1 C2 119.8(3) . . ?
N1 C1 S1 114.9(2) . . ?
C2 C1 S1 125.3(3) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C6 120.3(4) . . ?
C1 C2 C6 121.0(3) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 118.3(4) . . ?
N1 C5 C4 122.8(4) . . ?
F2 C6 F3 104.7(4) . . ?
F2 C6 F1 106.3(4) . . ?
F3 C6 F1 106.0(4) . . ?
F2 C6 C2 113.4(4) . . ?
F3 C6 C2 112.3(4) . . ?
F1 C6 C2 113.4(4) . . ?
N2 C7 C8 120.0(3) . . ?
N2 C7 S2 114.9(2) . . ?
C8 C7 S2 125.1(3) . . ?
C9 C8 C7 118.0(3) . . ?
C9 C8 C12 120.2(3) . . ?
C7 C8 C12 121.7(3) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 118.4(3) . . ?
N2 C11 C10 122.3(3) . . ?
F5 C12 F4 106.2(4) . . ?
F5 C12 F6 106.1(3) . . ?
F4 C12 F6 106.4(3) . . ?
F5 C12 C8 113.3(3) . . ?
F4 C12 C8 113.0(3) . . ?
F6 C12 C8 111.3(4) . . ?
O1 C13 N3 125.7(4) . . ?
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
Cd1 N2 2.305(3) . ?
Cd1 O1 2.341(2) . ?
Cd1 N1 2.455(3) . ?
Cd1 S1 2.5336(10) . ?
Cd1 S2 2.6204(10) 2_776 ?
Cd1 S2 2.8746(10) . ?
S1 C1 1.723(3) . ?
S2 C7 1.748(3) . ?
S2 Cd1 2.6204(10) 2_776 ?
N1 C5 1.332(4) . ?
N1 C1 1.342(4) . ?
N2 C7 1.334(4) . ?
N2 C11 1.337(4) . ?
N3 C13 1.304(4) . ?
N3 C15 1.431(5) . ?
N3 C14 1.441(5) . ?
O1 C13 1.216(4) . ?
F1 C6 1.330(5) . ?
F2 C6 1.304(5) . ?
F3 C6 1.328(4) . ?
F4 C12 1.329(4) . ?
F5 C12 1.321(4) . ?
F6 C12 1.331(4) . ?
C1 C2 1.411(4) . ?
C2 C3 1.363(5) . ?
C2 C6 1.475(5) . ?
C3 C4 1.365(5) . ?
C4 C5 1.364(5) . ?
C7 C8 1.406(4) . ?
C8 C9 1.383(5) . ?
C8 C12 1.494(5) . ?
C9 C10 1.360(5) . ?
C10 C11 1.362(5) . ?
