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_4516102
_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_sum            'Cs2 Hg2 Sb2 Se6'
_chemical_formula_weight         1384.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                68.492(9)
_cell_angle_beta                 84.217(9)
_cell_angle_gamma                74.128(10)
_cell_formula_units_Z            2
_cell_length_a                   8.029(5)
_cell_length_b                   8.869(5)
_cell_length_c                   12.091(7)
_cell_measurement_reflns_used    582
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      3.20
_cell_volume                     770.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.1227
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    42.117
_exptl_absorpt_correction_T_max  0.0492
_exptl_absorpt_correction_T_min  0.0323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         15.114
_refine_diff_density_min         -12.922
_refine_diff_density_rms         0.954
_refine_ls_extinction_coef       0.0010(2)
_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   1.233
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.1042
_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^)+(0.0100P)^2^+130.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                1015
_reflns_number_total             2677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b02059_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        770.5(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4516102