Two Mercury Antimony Chalcogenides Cs<sub>2</sub>HgSb<sub>4</sub>S<sub>8</sub> and Cs<sub>2</sub>Hg<sub>2</sub>Sb<sub>2</sub>Se<sub>6</sub> with Cesium Cations as Counterions.
Du, Cui-Xia; Qi, Fei-Yan; Chen, Juan; Baiyin, Menghe; ACS omega 3 (2018) 15168–15173; doi:10.1021/acsomega.8b02059

data_4516101
_publ_section_title
;
 Two Mercury Antimony Chalcogenides
 Cs<sub>2</sub>HgSb<sub>4</sub>S<sub>8</sub> and
 Cs<sub>2</sub>Hg<sub>2</sub>Sb<sub>2</sub>Se<sub>6</sub> with Cesium
 Cations as Counterions.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              15168
_journal_page_last               15173
_journal_paper_doi               10.1021/acsomega.8b02059
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'Cs2 Hg S8 Sb4'
_chemical_formula_sum            'C0 H0 Cs2 Hg N0 O0 S8 Sb4'
_chemical_formula_weight         1209.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2018-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.51(2)
_cell_angle_beta                 92.06(2)
_cell_angle_gamma                92.10(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3196(19)
_cell_length_b                   10.6224(6)
_cell_length_c                   11.7739(14)
_cell_measurement_reflns_used    1334
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.39
_cell_volume                     901.4(3)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4390
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    19.279
_exptl_absorpt_correction_T_max  0.1134
_exptl_absorpt_correction_T_min  0.0714
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.019
_refine_diff_density_min         -3.049
_refine_diff_density_rms         0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0626
_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/[\s^2^(Fo^2^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2228
_reflns_number_total             3103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02059_si_003.cif
_cod_data_source_block           a
_cod_database_code               4516101
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.113
_shelx_estimated_absorpt_t_min   0.071
_olex2_refinement_description
;
;
_shelx_res_checksum              35029
_shelx_hkl_checksum              2378
_olex2_submission_special_instructions 'No special instructions were received'