Structure cristalline du composé Hg~3-<i>x~</i>Sb~<i>x~</i>(S+Se)~2+<i>x~</i>I~2-<i>x~</i> (<i>x</i> ≃0.1)
Kars, Mohammed; Herrero, Adrian Gómez; Roisnel, Thierry; Rebbah, Allaoua; Otero-Diáz, L. Carlos; Acta Crystallographica Section E 72 (2016) 304–306; doi:10.1107/S2056989016002127

data_2241550
_publ_section_title
;
 Structure cristalline du compos\'e
 Hg~3-<i>x~</i>Sb~<i>x~</i>(S+Se)~2+<i>x~</i>I~2-<i>x~</i> (<i>x</i>
 \\simeq 0.1)
;
_journal_coeditor_code           VN2108
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              304
_journal_page_last               306
_journal_paper_doi               10.1107/S2056989016002127
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Hg2.899 Sb0.101 S0.054 Se2.038 I1.908'
_chemical_formula_sum            'Hg2.899 I1.908 S0.054 Sb0.101 Se2.038'
_chemical_formula_weight         998.6
_chemical_name_common            'mercury chalcohalide'
_chemical_name_systematic
;
Mercury antimony sulfide selenide iodide
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7258(9)
_cell_length_b                   19.3588(9)
_cell_length_c                   9.6125(2)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.76
_cell_measurement_theta_min      2.98
_cell_volume                     1809.84(19)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006) and CELL_NOW (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2009)
;
_computing_publication_material
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7021
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    63.985
_exptl_absorpt_correction_T_max  0.0196
_exptl_absorpt_correction_T_min  0.00575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    7.3273
_exptl_crystal_description       block
_exptl_crystal_F_000             3267
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.98
_refine_diff_density_min         -2.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_constraints    34
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                1031
_reflns_number_total             1628
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            vn2108sup1.cif
_cod_data_source_block           I
_cod_database_code               2241550
_cod_database_fobs_code 2241550