#------------------------------------------------------------------------------
#$Date: 2017-03-29 19:42:42 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/28/8102842.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_8102842
loop_
_publ_author_name
'Mohammad Fallah Nejad'
'Mohamad Reza Talei Bavil Olyai'
'Hamid Reza Khavasi'
_publ_section_title
;
 Crystal structure of
 di-(m-chloro)-bis{chloro[2-(phenyliminomethyl)pyridine-k2N,N']mercury(II)},
 Hg2Cl4(C12H10N2)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              717
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C24 H20 Cl4 Hg2 N4'
_chemical_formula_sum            'C24 H20 Cl4 Hg2 N4'
_chemical_formula_weight         907.42
_chemical_name_systematic
;
Di-μ-chloro-bis{chloro[2-(phenyliminomethyl)pyridine-κ²N,N']mercury(II)},
Hg₂(C₁₂H₁₀N₂)₂Cl₄
;
_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                105.797(19)
_cell_angle_beta                 100.49(2)
_cell_angle_gamma                99.503(19)
_cell_formula_units_Z            1
_cell_length_a                   8.058(2)
_cell_length_b                   8.744(2)
_cell_length_c                   9.867(3)
_cell_measurement_temperature    298(2)
_cell_volume                     640.6(3)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7696
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.407
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.848
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0593
_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)+(0.1174P)²+1.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                2941
_reflns_number_total             3433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3173.cff
_cod_data_source_block           new-kh421-abs1
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29

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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102842
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
C1 C 0.3500(13) 0.6596(13) 0.2912(13) 0.051(2) Uani 1 1 d . . .
H1 H 0.3598 0.5575 0.2986 0.062 Uiso 1 1 calc R . .
C2 C 0.3903(14) 0.7017(14) 0.1734(13) 0.055(2) Uani 1 1 d . . .
H2 H 0.4217 0.6282 0.1002 0.066 Uiso 1 1 calc R . .
C3 C 0.3821(18) 0.856(3) 0.1687(13) 0.081(5) Uani 1 1 d . . .
H3 H 0.4124 0.8895 0.0930 0.097 Uiso 1 1 calc R . .
C4 C 0.3301(12) 0.9603(12) 0.2740(11) 0.0440(18) Uani 1 1 d . . .
H4 H 0.3216 1.0637 0.2696 0.053 Uiso 1 1 calc R . .
C5 C 0.2904(10) 0.9096(10) 0.3871(10) 0.0403(16) Uani 1 1 d . . .
C6 C 0.2452(12) 1.0267(11) 0.5061(11) 0.0427(17) Uani 1 1 d . . .
H6 H 0.2431 1.1317 0.5028 0.051 Uiso 1 1 calc R . .
C7 C 0.1721(10) 1.0969(11) 0.7310(10) 0.0394(16) Uani 1 1 d . . .
C8 C 0.1478(15) 1.2516(13) 0.7325(12) 0.052(2) Uani 1 1 d . . .
H8 H 0.1545 1.2868 0.6524 0.062 Uiso 1 1 calc R . .
C9 C 0.1143(16) 1.3506(14) 0.8519(15) 0.061(3) Uani 1 1 d . . .
H9 H 0.0928 1.4516 0.8510 0.073 Uiso 1 1 calc R . .
C10 C 0.1117(17) 1.3047(17) 0.9723(15) 0.068(3) Uani 1 1 d . . .
H10 H 0.0903 1.3753 1.0531 0.081 Uiso 1 1 calc R . .
C11 C 0.1398(17) 1.1573(16) 0.9763(12) 0.060(3) Uani 1 1 d . . .
H11 H 0.1390 1.1270 1.0596 0.072 Uiso 1 1 calc R . .
C12 C 0.1699(14) 1.0521(14) 0.8549(12) 0.051(2) Uani 1 1 d . . .
H12 H 0.1887 0.9505 0.8567 0.061 Uiso 1 1 calc R . .
N1 N 0.2977(10) 0.7608(10) 0.3944(9) 0.0431(15) Uani 1 1 d . . .
N2 N 0.2090(9) 0.9849(9) 0.6128(8) 0.0394(14) Uani 1 1 d . . .
Hg1 Hg 0.20848(5) 0.69247(5) 0.58545(4) 0.05215(18) Uani 1 1 d . . .
Cl1 Cl -0.0985(3) 0.6364(3) 0.6148(3) 0.0522(5) Uani 1 1 d . . .
Cl2 Cl 0.4257(4) 0.6765(4) 0.7790(3) 0.0618(6) 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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 C1 C2 122.2(10) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 117.5(10) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 120.6(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.7(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.9(8) . . ?
N1 C5 C6 119.5(8) . . ?
C4 C5 C6 118.6(8) . . ?
N2 C6 C5 120.4(8) . . ?
N2 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 118.5(9) . . ?
C12 C7 N2 117.3(8) . . ?
C8 C7 N2 124.0(8) . . ?
C9 C8 C7 119.5(10) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.2(12) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.9(11) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.2(11) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 120.6(10) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C5 N1 C1 119.0(8) . . ?
C5 N1 Hg1 116.7(6) . . ?
C1 N1 Hg1 124.3(7) . . ?
C6 N2 C7 121.5(8) . . ?
C6 N2 Hg1 112.6(6) . . ?
C7 N2 Hg1 125.8(6) . . ?
N1 Hg1 Cl2 118.0(2) . . ?
N1 Hg1 N2 70.3(3) . . ?
Cl2 Hg1 N2 109.3(2) . . ?
N1 Hg1 Cl1 126.6(2) . . ?
Cl2 Hg1 Cl1 115.35(10) . . ?
N2 Hg1 Cl1 91.69(18) . . ?
N1 Hg1 Cl1 84.9(2) . 2_566 ?
Cl2 Hg1 Cl1 104.66(10) . 2_566 ?
N2 Hg1 Cl1 144.45(19) . 2_566 ?
Cl1 Hg1 Cl1 82.91(8) . 2_566 ?
Hg1 Cl1 Hg1 97.09(8) . 2_566 ?
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
C1 N1 1.337(13) . ?
C1 C2 1.387(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.37(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(13) . ?
C4 H4 0.9300 . ?
C5 N1 1.333(11) . ?
C5 C6 1.478(12) . ?
C6 N2 1.270(12) . ?
C6 H6 0.9300 . ?
C7 C12 1.384(13) . ?
C7 C8 1.395(13) . ?
C7 N2 1.417(11) . ?
C8 C9 1.359(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.35(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N1 Hg1 2.322(8) . ?
N2 Hg1 2.497(7) . ?
Hg1 Cl2 2.396(3) . ?
Hg1 Cl1 2.526(3) . ?
Hg1 Cl1 2.896(3) 2_566 ?
Cl1 Hg1 2.896(3) 2_566 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.8(17) . . . . ?
C1 C2 C3 C4 -2.3(19) . . . . ?
C2 C3 C4 C5 1.7(18) . . . . ?
C3 C4 C5 N1 -1.5(15) . . . . ?
C3 C4 C5 C6 176.0(10) . . . . ?
N1 C5 C6 N2 -1.8(13) . . . . ?
C4 C5 C6 N2 -179.5(9) . . . . ?
C12 C7 C8 C9 -3.2(15) . . . . ?
N2 C7 C8 C9 -179.5(10) . . . . ?
C7 C8 C9 C10 3.0(18) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C8 C7 C12 C11 1.6(15) . . . . ?
N2 C7 C12 C11 178.1(10) . . . . ?
C10 C11 C12 C7 0.3(18) . . . . ?
C4 C5 N1 C1 2.0(14) . . . . ?
C6 C5 N1 C1 -175.6(8) . . . . ?
C4 C5 N1 Hg1 -176.1(7) . . . . ?
C6 C5 N1 Hg1 6.4(10) . . . . ?
C2 C1 N1 C5 -2.7(15) . . . . ?
C2 C1 N1 Hg1 175.2(8) . . . . ?
C5 C6 N2 C7 177.4(8) . . . . ?
C5 C6 N2 Hg1 -3.3(11) . . . . ?
C12 C7 N2 C6 -166.9(9) . . . . ?
C8 C7 N2 C6 9.4(14) . . . . ?
C12 C7 N2 Hg1 13.9(11) . . . . ?
C8 C7 N2 Hg1 -169.8(7) . . . . ?
C5 N1 Hg1 Cl2 -107.6(6) . . . . ?
C1 N1 Hg1 Cl2 74.4(8) . . . . ?
C5 N1 Hg1 N2 -5.6(6) . . . . ?
C1 N1 Hg1 N2 176.4(8) . . . . ?
C5 N1 Hg1 Cl1 71.3(7) . . . . ?
C1 N1 Hg1 Cl1 -106.7(8) . . . . ?
C5 N1 Hg1 Cl1 148.5(6) . . . 2_566 ?
C1 N1 Hg1 Cl1 -29.5(8) . . . 2_566 ?
C6 N2 Hg1 N1 4.6(6) . . . . ?
C7 N2 Hg1 N1 -176.1(7) . . . . ?
C6 N2 Hg1 Cl2 118.4(6) . . . . ?
C7 N2 Hg1 Cl2 -62.3(7) . . . . ?
C6 N2 Hg1 Cl1 -124.0(6) . . . . ?
C7 N2 Hg1 Cl1 55.3(6) . . . . ?
C6 N2 Hg1 Cl1 -43.8(8) . . . 2_566 ?
C7 N2 Hg1 Cl1 135.5(6) . . . 2_566 ?
N1 Hg1 Cl1 Hg1 78.2(3) . . . 2_566 ?
Cl2 Hg1 Cl1 Hg1 -102.90(11) . . . 2_566 ?
N2 Hg1 Cl1 Hg1 144.74(19) . . . 2_566 ?
Cl1 Hg1 Cl1 Hg1 0.0 2_566 . . 2_566 ?
