Crystal structure of Hg2SO4‒ a redetermination
Weil, Matthias; Acta Crystallographica Section E Structure Reports Online 70 (2014) i44–; doi:10.1107/S1600536814011155

data_2239823
_publ_section_title
;
 Crystal structure of Hg2SO4-- a redetermination
;
_journal_coeditor_code           HB0012
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              i44
_journal_paper_doi               10.1107/S1600536814011155
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Hg2 O4 S'
_chemical_formula_moiety         'Hg2 O4 S'
_chemical_formula_structural     'Hg2 S O4'
_chemical_formula_sum            'Hg2 O4 S'
_chemical_formula_weight         497.24
_chemical_name_common            'Mercurous sulfate'
_chemical_name_systematic
;
Mercury(I) sulfate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.695(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2771(8)
_cell_length_b                   4.4290(6)
_cell_length_c                   8.3596(10)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.399
_cell_measurement_theta_min      3.247
_cell_volume                     232.31(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w-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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1737
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    66.345
_exptl_absorpt_correction_T_max  0.1188
_exptl_absorpt_correction_T_min  0.0123
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>HABITUS</i>; Herrendorf, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.572
_refine_diff_density_min         -3.180
_refine_ls_extinction_coef       0.0118(12)
_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   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.7115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                629
_reflns_number_total             701
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            hb0012sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2239823
_cod_database_fobs_code          2239823