Synthesis, crystal structure and optical property of a novel metal chalcohalide: ZnHg3Se2Cl4
Zhang, Guodong; Xiong, Wei-Wei; Nie, Lina; Zhang, Qichun; Journal of Solid State Chemistry 230 (2015) 182–185; doi:10.1016/j.jssc.2015.06.032

data_1561793
_publ_section_title
;
 Synthesis, crystal structure and optical property of a novel metal
 chalcohalide: ZnHg3Se2Cl4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               185
_journal_paper_doi               10.1016/j.jssc.2015.06.032
_journal_volume                  230
_journal_year                    2015
_chemical_formula_moiety         'Cl4 Hg3 Se2 Zn'
_chemical_formula_sum            'Cl4 Hg3 Se2 Zn'
_chemical_formula_weight         966.86
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3262(8)
_cell_length_b                   12.518(2)
_cell_length_c                   11.3324(14)
_cell_measurement_reflns_used    1179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8930
_cell_measurement_theta_min      3.6900
_cell_volume                     1039.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1390
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    54.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.793
_refine_diff_density_min         -3.060
_refine_diff_density_rms         0.557
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       0.00082(3)
_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   1.091
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         678
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1475P)^2^+109.7956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                557
_reflns_number_total             678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-182.CIF
_cod_data_source_block           x4
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               1561793