Hg3AsE4X (E = S, Se; X = Cl, Br, I), a Family of Isotypic Compounds with an Acentric, Layered Structure
Johannes Beck; Sylvia Hedderich; Klaus Köllisch; Inorganic Chemistry 39 (2000) 5847–5850; doi:10.1021/ic0003527

data_4321636
_publ_section_title
;
 Hg3AsE4X (E = S, Se; X = Cl, Br, I), a Family of Isotypic Compounds with
 an Acentric, Layered Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5847
_journal_page_last               5850
_journal_paper_doi               10.1021/ic0003527
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_sum            'As Hg3 I Se4'
_chemical_formula_weight         1119.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2000-04-25T10:32:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.6902(7)
_cell_length_b                   7.6902(7)
_cell_length_c                   9.9675(10)
_cell_measurement_temperature    293(2)
_cell_volume                     510.50(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Image Plate Diffraction System'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3442
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         5.3
_exptl_absorpt_coefficient_mu    65.423
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    7.283
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.016
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.288
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0045(9)
_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_all   1.435
_refine_ls_goodness_of_fit_gt    1.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.433
_refine_ls_restrained_S_obs      1.448
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+4.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1052
_refine_ls_wR_factor_gt          0.1046
_reflns_number_gt                460
_reflns_number_total             474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0003527_4.cif
_cod_data_source_block           hgassei
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+4.2147P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+4.2147P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321636