#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012684.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_7012684
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            'C12 H6 F6 Hg N2 S2'
_chemical_formula_weight         556.90
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5788(15)
_cell_length_b                   18.800(4)
_cell_length_c                   21.479(4)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.365
_cell_volume                     3060.4(11)
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18043
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    10.392
_exptl_absorpt_correction_T_max  0.3944
_exptl_absorpt_correction_T_min  0.1138
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0284
_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)+(0.0218P)²+0.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1913
_reflns_number_total             3136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300133b.txt
_cod_data_source_block           '[Hg(3-CF3-pyS)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        3060.5(11)
_cod_database_code               7012684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, 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
Hg1 Hg 0.23861(3) 0.228956(14) 0.280010(10) 0.03922(10) Uani 1 1 d . . .
S1 S 0.3947(2) 0.14450(10) 0.21886(7) 0.0411(4) Uani 1 1 d . . .
S2 S 0.1515(2) 0.30097(10) 0.36485(8) 0.0462(5) Uani 1 1 d . . .
N1 N 0.1899(7) 0.2256(3) 0.1515(3) 0.0492(15) Uani 1 1 d . . .
N2 N 0.0450(8) 0.3539(3) 0.2582(2) 0.0468(15) Uani 1 1 d . . .
F1 F 0.6554(6) 0.1105(3) 0.1103(2) 0.0866(16) Uani 1 1 d . . .
F2 F 0.5419(7) 0.0773(3) 0.0246(2) 0.0896(16) Uani 1 1 d . . .
F3 F 0.4583(7) 0.0303(3) 0.1098(2) 0.0881(16) Uani 1 1 d . . .
F4 F 0.1687(8) 0.4485(3) 0.4325(2) 0.0938(17) Uani 1 1 d . . .
F5 F -0.0775(8) 0.3998(3) 0.4477(2) 0.109(2) Uani 1 1 d . . .
F6 F -0.0644(9) 0.5103(3) 0.4267(2) 0.120(2) Uani 1 1 d . . .
C1 C 0.3096(8) 0.1745(4) 0.1473(3) 0.0418(18) Uani 1 1 d . . .
C2 C 0.3651(8) 0.1481(4) 0.0896(3) 0.0429(17) Uani 1 1 d . . .
C3 C 0.2898(9) 0.1745(4) 0.0364(3) 0.057(2) Uani 1 1 d . . .
H3 H 0.3232 0.1569 -0.0023 0.069 Uiso 1 1 calc R . .
C4 C 0.1647(11) 0.2271(5) 0.0407(3) 0.080(3) Uani 1 1 d . . .
H4 H 0.1109 0.2456 0.0053 0.096 Uiso 1 1 calc R . .
C5 C 0.1221(10) 0.2514(5) 0.0988(4) 0.077(3) Uani 1 1 d . . .
H5 H 0.0407 0.2882 0.1018 0.092 Uiso 1 1 calc R . .
C6 C 0.5035(11) 0.0923(5) 0.0827(3) 0.060(2) Uani 1 1 d . . .
C7 C 0.0537(8) 0.3673(4) 0.3190(3) 0.0385(16) Uani 1 1 d . . .
C8 C -0.0098(9) 0.4309(4) 0.3447(3) 0.0467(18) Uani 1 1 d . . .
C9 C -0.0837(9) 0.4806(4) 0.3058(4) 0.055(2) Uani 1 1 d . . .
H9 H -0.1291 0.5227 0.3219 0.066 Uiso 1 1 calc R . .
C10 C -0.0900(11) 0.4678(5) 0.2435(4) 0.061(2) Uani 1 1 d . . .
H10 H -0.1382 0.5011 0.2163 0.073 Uiso 1 1 calc R . .
C11 C -0.0239(10) 0.4053(5) 0.2221(3) 0.057(2) Uani 1 1 d . . .
H11 H -0.0265 0.3974 0.1793 0.068 Uiso 1 1 calc R . .
C12 C 0.0017(14) 0.4470(5) 0.4125(4) 0.073(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
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
S2 Hg1 S1 161.41(6) . . ?
S2 Hg1 N1 137.70(13) . . ?
S1 Hg1 N1 60.21(12) . . ?
S2 Hg1 N2 60.26(11) . . ?
S1 Hg1 N2 136.60(11) . . ?
N1 Hg1 N2 77.54(16) . . ?
C1 S1 Hg1 94.9(2) . . ?
C7 S2 Hg1 95.3(2) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Hg1 89.6(4) . . ?
C5 N1 Hg1 152.1(5) . . ?
C7 N2 C11 116.7(7) . . ?
C7 N2 Hg1 88.2(4) . . ?
C11 N2 Hg1 154.2(5) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 S1 115.1(5) . . ?
C2 C1 S1 123.3(6) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C6 117.8(6) . . ?
C1 C2 C6 123.3(6) . . ?
C2 C3 C4 119.6(7) . . ?
C5 C4 C3 117.6(7) . . ?
N1 C5 C4 124.2(8) . . ?
F2 C6 F1 106.5(7) . . ?
F2 C6 F3 106.3(7) . . ?
F1 C6 F3 104.4(7) . . ?
F2 C6 C2 113.6(7) . . ?
F1 C6 C2 112.5(7) . . ?
F3 C6 C2 112.8(7) . . ?
N2 C7 C8 122.0(7) . . ?
N2 C7 S2 115.9(5) . . ?
C8 C7 S2 122.1(5) . . ?
C9 C8 C7 118.9(7) . . ?
C9 C8 C12 118.6(7) . . ?
C7 C8 C12 122.5(7) . . ?
C10 C9 C8 119.5(8) . . ?
C11 C10 C9 118.2(8) . . ?
N2 C11 C10 124.7(7) . . ?
F5 C12 F6 107.6(8) . . ?
F5 C12 F4 105.1(8) . . ?
F6 C12 F4 105.3(8) . . ?
F5 C12 C8 113.5(8) . . ?
F6 C12 C8 112.7(8) . . ?
F4 C12 C8 112.0(7) . . ?
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
Hg1 S2 2.3642(18) . ?
Hg1 S1 2.3761(17) . ?
Hg1 N1 2.786(6) . ?
Hg1 N2 2.808(6) . ?
S1 C1 1.760(7) . ?
S2 C7 1.752(7) . ?
N1 C1 1.324(8) . ?
N1 C5 1.333(8) . ?
N2 C7 1.333(7) . ?
N2 C11 1.345(9) . ?
F1 C6 1.338(8) . ?
F2 C6 1.312(7) . ?
F3 C6 1.346(9) . ?
F4 C12 1.337(10) . ?
F5 C12 1.312(10) . ?
F6 C12 1.327(9) . ?
C1 C2 1.400(8) . ?
C2 C3 1.370(9) . ?
C2 C6 1.491(10) . ?
C3 C4 1.374(10) . ?
C4 C5 1.369(9) . ?
C7 C8 1.402(9) . ?
C8 C9 1.373(9) . ?
C8 C12 1.490(10) . ?
C9 C10 1.360(10) . ?
C10 C11 1.359(11) . ?
