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#$Date: 2021-03-25 12:10:57 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561258.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_1561258
loop_
_publ_author_name
'Nhalil, Hariharan'
'Whiteside, Vincent R.'
'Sellers, Ian R.'
'Ming, Wenmei'
'Du, Mao-Hua'
'Saparov, Bayrammurad'
_publ_section_title
;
 Synthesis, crystal and electronic structures and optical properties of
 (HIm)2Hg3Cl8 and (HIm)HgI3 (HIm = imidazolium)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              551
_journal_page_last               558
_journal_paper_doi               10.1016/j.jssc.2017.11.028
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C6 H10 Cl8 Hg3 N4'
_chemical_formula_weight         1023.55
_chemical_name_common            HN063
_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
_cell_angle_alpha                100.966(2)
_cell_angle_beta                 107.393(2)
_cell_angle_gamma                102.590(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9115(9)
_cell_length_b                   7.9194(11)
_cell_length_c                   9.9721(13)
_cell_measurement_reflns_used    8723
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.5746
_cell_measurement_theta_min      2.2255
_cell_volume                     488.86(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12101
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    24.583
_exptl_absorpt_correction_T_max  0.07
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.227
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.108
_refine_ls_extinction_coef       0.0122(4)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+0.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                2544
_reflns_number_total             2629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            17175-APEX-final-new.cif
_cod_data_source_block           17175
_cod_database_code               1561258
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg1 1.0 0.5 0.5 0.01763(6) Uani d . P S 1 . .
Hg Hg2 0.51991(2) 0.75789(2) 0.41421(2) 0.02079(6) Uani d . . . 1 . .
Cl Cl1 0.36150(12) 0.69271(11) 0.15833(9) 0.01998(15) Uani d . . . 1 . .
Cl Cl2 0.22963(11) 0.88414(10) 0.49894(9) 0.01827(15) Uani d . . . 1 . .
Cl Cl3 0.72657(12) 0.68930(10) 0.62255(8) 0.01791(15) Uani d . . . 1 . .
Cl Cl4 0.76239(12) 0.44583(11) 0.26685(8) 0.01921(15) Uani d . . . 1 . .
N N1 0.7388(4) 0.7458(4) -0.0368(3) 0.0197(6) Uani d . . . 1 . .
H H1N 0.6851 0.6501 -0.1125 0.024 Uiso calc U . R 1 . .
N N2 0.9119(5) 0.9179(5) 0.1785(3) 0.0276(7) Uani d . . . 1 . .
H H2N 0.9932 0.957 0.2714 0.033 Uiso calc U . R 1 . .
C C1 0.7044(5) 0.9104(5) -0.0370(4) 0.0216(7) Uani d . . . 1 . .
H H1C 0.6195 0.9413 -0.1174 0.026 Uiso calc U . R 1 . .
C C2 0.8651(5) 0.7538(5) 0.0946(4) 0.0236(7) Uani d . . . 1 . .
H H2C 0.9134 0.6583 0.1235 0.028 Uiso calc U . R 1 . .
C C3 0.8142(6) 1.0186(5) 0.0984(5) 0.0276(8) Uani d . . . 1 . .
H H3C 0.8227 1.1414 0.1324 0.033 Uiso calc U . R 1 . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl4 Hg1 Cl4 2_766 . 180.0
Cl1 Hg2 Cl3 . . 149.86(3)
Cl1 Hg2 Cl2 . . 100.38(3)
Cl3 Hg2 Cl2 . . 104.65(3)
Cl1 Hg2 Cl2 . 2_676 104.34(3)
Cl3 Hg2 Cl2 . 2_676 93.64(3)
Cl2 Hg2 Cl2 . 2_676 86.83(2)
Hg2 Cl2 Hg2 . 2_676 93.17(2)
C2 N1 C1 . . 109.4(3)
C2 N1 H1N . . 125.3
C1 N1 H1N . . 125.3
C2 N2 C3 . . 109.4(3)
C2 N2 H2N . . 125.3
C3 N2 H2N . . 125.3
C3 C1 N1 . . 106.5(3)
C3 C1 H1C . . 126.7
N1 C1 H1C . . 126.7
N2 C2 N1 . . 107.7(3)
N2 C2 H2C . . 126.1
N1 C2 H2C . . 126.1
C1 C3 N2 . . 106.9(3)
C1 C3 H3C . . 126.6
N2 C3 H3C . . 126.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Hg1 Cl4 2_766 2.3059(8)
Hg1 Cl4 . 2.3059(8)
Hg2 Cl1 . 2.3576(8)
Hg2 Cl3 . 2.3759(8)
Hg2 Cl2 . 2.7029(8)
Hg2 Cl2 2_676 2.7953(8)
Cl2 Hg2 2_676 2.7953(8)
N1 C2 . 1.321(4)
N1 C1 . 1.375(4)
N1 H1N . 0.88
N2 C2 . 1.317(5)
N2 C3 . 1.372(5)
N2 H2N . 0.88
C1 C3 . 1.340(5)
C1 H1C . 0.95
C2 H2C . 0.95
C3 H3C . 0.95
