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#$Date: 2022-09-23 11:36:06 +0300 (Fri, 23 Sep 2022) $
#$Revision: 278109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105844.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_8105844
loop_
_publ_author_name
'Zhao, Ying'
_publ_section_title
;
 Crystal structure of
 dichlorido-(μ2-2,2′-(diazene-1,2-diyl)bis(benzen-1-ido)-κ2
 C:C′)dimercury(II), C12H8Cl2Hg2N2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              769
_journal_page_last               770
_journal_paper_doi               10.1515/ncrs-2019-0096
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 Cl2 Hg2 N2'
_chemical_formula_sum            'C12 H8 Cl2 Hg2 N2'
_chemical_formula_weight         652.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                102.10(3)
_cell_angle_beta                 99.54(3)
_cell_angle_gamma                98.82(3)
_cell_formula_units_Z            1
_cell_length_a                   3.9815(8)
_cell_length_b                   8.9837(18)
_cell_length_c                   9.755(2)
_cell_measurement_reflns_used    1642
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.18
_cell_volume                     329.99(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A '
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2145
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    23.619
_exptl_absorpt_correction_T_max  0.3847
_exptl_absorpt_correction_T_min  0.0667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1068
_reflns_number_total             1160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0096_suppl.cif
_cod_data_source_block           t
_cod_original_cell_volume        329.98(13)
_cod_database_code               8105844
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.385
_shelx_estimated_absorpt_t_min   0.067
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.12404(9) 0.47083(5) 0.20380(3) 0.0343(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1617(8) 0.6634(4) 0.1469(3) 0.0444(7) Uani 1 1 d . . . . .
C1 C 0.529(3) 0.3114(13) 0.3996(11) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.350(3) 0.2929(13) 0.2576(11) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.332(3) 0.1536(14) 0.1617(11) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.2196 0.1393 0.0670 0.046 Uiso 1 1 calc R . . . .
C4 C 0.474(3) 0.0356(14) 0.2017(12) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.4562 -0.0568 0.1342 0.049 Uiso 1 1 calc R . . . .
C5 C 0.644(3) 0.0526(14) 0.3420(13) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.7362 -0.0278 0.3703 0.050 Uiso 1 1 calc R . . . .
C6 C 0.672(3) 0.1934(14) 0.4384(12) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.7908 0.2081 0.5322 0.047 Uiso 1 1 calc R . . . .
N1 N 0.566(2) 0.4459(11) 0.5149(8) 0.0322(19) 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
C2 Hg1 Cl1 176.4(3) . .
C2 C1 N1 125.4(10) . .
C6 C1 C2 120.2(10) . .
C6 C1 N1 114.4(9) . .
C1 C2 Hg1 119.3(8) . .
C3 C2 Hg1 123.3(8) . .
C3 C2 C1 117.4(10) . .
C2 C3 H3 119.0 . .
C4 C3 C2 122.0(10) . .
C4 C3 H3 119.0 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.7(11) . .
C5 C4 H4 119.7 . .
C4 C5 H5 121.1 . .
C6 C5 C4 117.8(11) . .
C6 C5 H5 121.1 . .
C1 C6 C5 121.9(11) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
N1 N1 C1 116.5(10) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl1 2.322(3) .
Hg1 C2 2.068(11) .
C1 C2 1.412(15) .
C1 C6 1.369(16) .
C1 N1 1.437(14) .
C2 C3 1.380(16) .
C3 H3 0.9300 .
C3 C4 1.372(17) .
C4 H4 0.9300 .
C4 C5 1.388(17) .
C5 H5 0.9300 .
C5 C6 1.386(18) .
C6 H6 0.9300 .
N1 N1 1.238(17) 2_666
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
Hg1 C2 C3 C4 -177.7(9) . . . .
C1 C2 C3 C4 1.3(16) . . . .
C2 C1 C6 C5 -0.8(18) . . . .
C2 C1 N1 N1 -1.0(18) . . . 2_666
C2 C3 C4 C5 -0.1(18) . . . .
C3 C4 C5 C6 -1.5(17) . . . .
C4 C5 C6 C1 2.0(18) . . . .
C6 C1 C2 Hg1 178.2(8) . . . .
C6 C1 C2 C3 -0.8(16) . . . .
C6 C1 N1 N1 -178.5(12) . . . 2_666
N1 C1 C2 Hg1 0.8(14) . . . .
N1 C1 C2 C3 -178.2(10) . . . .
N1 C1 C6 C5 176.8(10) . . . .
