#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012679.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_7012679
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            'C11 H7 F3 N2 S Zn0.5'
_chemical_formula_weight         288.93
_chemical_name_systematic        ?
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.060(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5755(11)
_cell_length_b                   8.3861(14)
_cell_length_c                   20.449(3)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.43
_cell_volume                     1119.1(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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    0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2287
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0291
_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)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1667
_reflns_number_total             2287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300133b.txt
_cod_data_source_block           '[Zn(5-CF3-pyS)2(bipy)]'
_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      'P 2/c'
_cod_original_formula_sum        'C11 H7 F3 N2 S Zn0.50'
_cod_database_code               7012679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Zn1 Zn 1.0000 0.06797(4) 0.2500 0.04570(14) Uani 1 2 d S . .
S1 S 0.73864(9) -0.07441(7) 0.19054(3) 0.05006(17) Uani 1 1 d . . .
F1 F 1.1345(2) -0.2856(2) -0.07941(7) 0.0931(6) Uani 1 1 d . . .
F2 F 1.3761(3) -0.1412(2) -0.03228(8) 0.0839(5) Uani 1 1 d . . .
F3 F 1.3536(2) -0.38205(18) -0.00465(8) 0.0749(5) Uani 1 1 d . . .
N1 N 1.0710(3) -0.0691(2) 0.12925(9) 0.0463(5) Uani 1 1 d . . .
N2 N 0.8477(3) 0.2634(2) 0.28625(8) 0.0398(4) Uani 1 1 d . . .
C1 C 0.8809(3) -0.1296(3) 0.12837(11) 0.0440(5) Uani 1 1 d . . .
C2 C 0.8025(4) -0.2330(3) 0.07819(13) 0.0569(6) Uani 1 1 d . . .
H2 H 0.6723 -0.2759 0.0785 0.068 Uiso 1 1 calc R . .
C3 C 0.9140(4) -0.2717(3) 0.02892(13) 0.0579(7) Uani 1 1 d . . .
H3 H 0.8604 -0.3400 -0.0047 0.070 Uiso 1 1 calc R . .
C4 C 1.1089(3) -0.2082(3) 0.02924(11) 0.0463(5) Uani 1 1 d . . .
C5 C 1.1787(3) -0.1094(3) 0.08083(12) 0.0480(6) Uani 1 1 d . . .
H5 H 1.3102 -0.0679 0.0819 0.058 Uiso 1 1 calc R . .
C6 C 1.2390(4) -0.2525(3) -0.02124(13) 0.0555(6) Uani 1 1 d . . .
C7 C 0.6867(4) 0.2547(3) 0.32044(12) 0.0514(6) Uani 1 1 d . . .
H7 H 0.6407 0.1547 0.3317 0.062 Uiso 1 1 calc R . .
C8 C 0.5868(4) 0.3875(3) 0.33948(12) 0.0598(7) Uani 1 1 d . . .
H8 H 0.4753 0.3777 0.3631 0.072 Uiso 1 1 calc R . .
C9 C 0.6546(4) 0.5343(3) 0.32304(13) 0.0622(7) Uani 1 1 d . . .
H9 H 0.5897 0.6259 0.3356 0.075 Uiso 1 1 calc R . .
C10 C 0.8201(4) 0.5463(3) 0.28773(12) 0.0521(6) Uani 1 1 d . . .
H10 H 0.8686 0.6455 0.2764 0.063 Uiso 1 1 calc R . .
C11 C 0.9123(3) 0.4072(2) 0.26962(10) 0.0381(5) Uani 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'
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
N2 Zn1 N2 77.58(9) . 2_755 ?
N2 Zn1 S1 103.45(5) . . ?
N2 Zn1 S1 124.94(5) 2_755 . ?
N2 Zn1 S1 124.94(5) . 2_755 ?
N2 Zn1 S1 103.45(5) 2_755 2_755 ?
S1 Zn1 S1 117.80(3) . 2_755 ?
C1 S1 Zn1 95.18(7) . . ?
C5 N1 C1 118.20(19) . . ?
C11 N2 C7 118.55(18) . . ?
C11 N2 Zn1 115.70(14) . . ?
C7 N2 Zn1 125.61(14) . . ?
N1 C1 C2 120.2(2) . . ?
N1 C1 S1 118.29(16) . . ?
C2 C1 S1 121.52(17) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 119.2(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C6 121.6(2) . . ?
C3 C4 C6 121.2(2) . . ?
N1 C5 C4 124.5(2) . . ?
F1 C6 F2 106.3(2) . . ?
F1 C6 F3 105.7(2) . . ?
F2 C6 F3 103.8(2) . . ?
F1 C6 C4 113.6(2) . . ?
F2 C6 C4 113.9(2) . . ?
F3 C6 C4 112.6(2) . . ?
N2 C7 C8 122.6(2) . . ?
C9 C8 C7 118.7(2) . . ?
C8 C9 C10 119.7(2) . . ?
C9 C10 C11 118.5(2) . . ?
N2 C11 C10 121.9(2) . . ?
N2 C11 C11 115.47(11) . 2_755 ?
C10 C11 C11 122.61(14) . 2_755 ?
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 N2 2.1023(17) . ?
Zn1 N2 2.1023(17) 2_755 ?
Zn1 S1 2.3117(6) . ?
Zn1 S1 2.3117(6) 2_755 ?
S1 C1 1.731(2) . ?
F1 C6 1.328(3) . ?
F2 C6 1.336(3) . ?
F3 C6 1.342(3) . ?
N1 C5 1.330(3) . ?
N1 C1 1.347(3) . ?
N2 C11 1.336(2) . ?
N2 C7 1.341(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.356(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.375(3) . ?
C4 C6 1.467(3) . ?
C7 C8 1.374(3) . ?
C8 C9 1.365(4) . ?
C9 C10 1.382(3) . ?
C10 C11 1.386(3) . ?
C11 C11 1.484(4) 2_755 ?
