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_1561258
_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/[\s^2^(Fo^2^)+(0.0190P)^2^+0.1550P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            17175-APEX-final-new.cif
_cod_data_source_block           17175
_cod_database_code               1561258
_shelx_res_checksum              88715
_shelx_hkl_checksum              40038