Synthesis, crystal and electronic structures and optical properties of (HIm)2Hg3Cl8 and (HIm)HgI3 (HIm = imidazolium)
Nhalil, Hariharan; Whiteside, Vincent R.; Sellers, Ian R.; Ming, Wenmei; Du, Mao-Hua; Saparov, Bayrammurad; Journal of Solid State Chemistry 258 (2018) 551–558; doi:10.1016/j.jssc.2017.11.028

data_1561257
_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 Hg2 I6 N4'
_chemical_formula_weight         1300.76
_chemical_name_common            HN072
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.050(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.728(9)
_cell_length_b                   16.723(18)
_cell_length_c                   14.922(16)
_cell_measurement_reflns_used    7306
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.7596
_cell_measurement_theta_min      2.3339
_cell_volume                     2178(4)
_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  0.0833
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41280
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    22.581
_exptl_absorpt_correction_T_max  0.15
_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            yellow
_exptl_crystal_density_diffrn    3.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.133
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0396
_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/[\s^2^(Fo^2^)+(0.0503P)^2^+4.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3670
_reflns_number_total             4800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            17173-HImHgI3-new.cif
_cod_data_source_block           17173
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C3 H5 Hg I3 N2'
_cod_original_formula_weight         650.38
_cod_original_formula_units_Z            8
_cod_original_cell_volume        2178.(4)
_cod_database_code               1561257
_shelx_res_checksum              46524
_shelx_hkl_checksum              59638