Reinvestigation of Hg~2~GeSe~4~ based on single-crystal data
Yongkwan Dong; Sangrok Kim; Hoseop Yun; Acta Crystallographica Section E 61 (2005) i9–i11; doi:10.1107/S1600536804034105

data_2205173
_publ_section_title
;
 Reinvestigation of Hg~2~GeSe~4~ based on single-crystal data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_page_last               i11
_journal_paper_doi               10.1107/S1600536804034105
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Hg2 Ge Se4'
_chemical_formula_structural     'Hg2 Ge Se4'
_chemical_formula_sum            'Ge Hg2 Se4'
_chemical_formula_weight         789.63
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6741(17)
_cell_length_b                   5.6741(17)
_cell_length_c                   11.249(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.0
_cell_volume                     362.2(2)
_computing_cell_refinement       MXC3
_computing_data_collection       'MXC3 (MacScience, 1994)'
_computing_data_reduction        MXC3
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'MacScience MXC3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            288
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    66.387
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.239
_refine_diff_density_min         -5.17
_refine_ls_abs_structure_details 'Flack (1983), 38 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.12P)^2^+19.6039P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                260
_reflns_number_total             263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6045.cif
_cod_data_source_block           I
_cod_database_code               2205173
_cod_database_fobs_code          2205173