Synthesis, Crystal Structure, and Optical Properties of a Three-Dimensional Quaternary Hg-In-S-Cl Chalcohalide: Hg7InS6Cl5
Yi Liu; Fengxia Wei; Sing Ning Yeo; Fu Min Lee; Christian Kloc; Qingyu Yan; Huey Hoon Hng; Jan Ma; Qichun Zhang; Inorganic Chemistry 51 (2012) 4414–4416; doi:10.1021/ic202746y

data_4328966
_publ_section_title
;
 Synthesis, Crystal Structure, and Optical Properties of a
 Three-Dimensional Quaternary Hg-In-S-Cl Chalcohalide: Hg7InS6Cl5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4414
_journal_page_last               4416
_journal_paper_doi               10.1021/ic202746y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cl5 Hg7 In S6'
_chemical_formula_weight         1888.62
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.415(3)
_cell_angle_beta                 105.264(3)
_cell_angle_gamma                93.746(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3743(5)
_cell_length_b                   10.4520(8)
_cell_length_c                   13.7521(11)
_cell_measurement_temperature    293(2)
_cell_volume                     950.71(13)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPERP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12234
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    58.821
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1579
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       0.00199(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0236
_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/[\s^2^(Fo^2^)+(0.0053P)^2^+10.8340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                3082
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202746y_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        950.71(12)
_cod_database_code               4328966