Redetermination of Hg~2~I~2~
Kars, Mohammed; Roisnel, Thierry; Dorcet, Vincent; Rebbah, Allaoua; Carlos, Otero-Diáz L.; Acta Crystallographica, Section E: Structure Reports Online 68 (2012) i11–i11; doi:10.1107/S1600536811056339

data_2233659
_publ_section_title
;
 Redetermination of Hg~2~I~2~
;
_journal_coden_ASTM              ACSEBH
_journal_coeditor_code           WM2566
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i11
_journal_page_last               i11
_journal_paper_doi               10.1107/S1600536811056339
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Hg2 I2'
_chemical_formula_moiety         'Hg2 I2'
_chemical_formula_sum            'Hg2 I2'
_chemical_formula_weight         654.98
_chemical_name_common            'mercurous iodide'
_chemical_name_systematic        'mercury(I) iodide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8974(9)
_cell_length_b                   4.8974(9)
_cell_length_c                   11.649(2)
_cell_measurement_reflns_used    274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.92
_cell_measurement_theta_min      4.51
_cell_volume                     279.40(9)
_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, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \fm scans'
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            448
_diffrn_reflns_theta_full        39.03
_diffrn_reflns_theta_max         39.63
_diffrn_reflns_theta_min         3.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    65.756
_exptl_absorpt_correction_T_max  0.072
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.7831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.99
_refine_diff_density_min         -4.73
_refine_ls_extinction_coef       27(7)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0003
_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          0.0405
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                164
_reflns_number_total             253
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2566.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_database_code               2233659
_cod_database_fobs_code          2233659