The structure of orange HgI~2~. II. Diamond-type structure and twinning
Hostettler, Marc; Schwarzenbach, Dieter; Acta Crystallographica Section B 58 (2002) 914–920; doi:10.1107/S0108768102016191

data_2103471
_publ_section_title
;
 The structure of orange HgI~2~. II. Diamond-type structure and
 twinning
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              914
_journal_page_last               920
_journal_paper_doi               10.1107/S0108768102016191
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         HgI2
_chemical_formula_sum            'Hg I2'
_chemical_formula_weight         454.39
_chemical_melting_point          529
_chemical_name_common            'mercuric iodide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   12.3930(18)
_cell_length_b                   12.3930(18)
_cell_length_c                   24.889(5)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      13.89
_cell_volume                     3822.6(11)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f 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  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            685
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    44.920
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'based on the shape of the crystal'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    6.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.783
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0280P)^2^+5.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                455
_reflns_number_total             685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk0120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      I41/acd
_cod_database_code               2103471