#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/98/2239823.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239823
loop_
_publ_author_name
'Weil, Matthias'
_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       ω-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   '(HABITUS; 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0520P)²+1.7115P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Hg Hg 0.19318(5) 0.05289(9) -0.02034(4) 0.0275(2) Uani d . 1 1
S S 0.5000 0.5674(5) 0.2500 0.0134(5) Uani d S 1 2
O O1 0.6943(11) 0.3901(16) 0.2586(8) 0.0224(12) Uani d . 1 1
O O2 0.5038(9) 0.7720(13) 0.1058(6) 0.0172(10) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Hg Hg 3_665 3 164.47(14) y
O2 Hg O2 3_665 1_545 69.1(2) ?
Hg Hg O2 3 1_545 126.30(13) ?
O2 Hg O1 3_665 2_655 82.0(2) ?
Hg Hg O1 3 2_655 102.86(14) ?
O2 Hg O1 1_545 2_655 75.8(2) ?
O2 Hg O1 3_665 3_655 77.5(2) ?
Hg Hg O1 3 3_655 102.91(14) ?
O2 Hg O1 1_545 3_655 75.64(18) ?
O1 Hg O1 2_655 3_655 149.3(3) ?
O1 S O1 2_655 . 114.5(6) n
O1 S O2 2_655 2_655 109.4(3) n
O1 S O2 . 2_655 108.6(4) n
O1 S O2 2_655 . 108.6(4) ?
O1 S O2 . . 109.4(3) ?
O2 S O2 2_655 . 106.2(5) n
S O1 Hg . 2_655 122.3(4) ?
S O1 Hg . 3_655 123.6(4) ?
Hg O1 Hg 2_655 3_655 96.8(2) ?
S O1 Hg . 3_665 76.0(3) ?
Hg O1 Hg 2_655 3_665 148.1(3) ?
Hg O1 Hg 3_655 3_665 91.77(18) ?
S O1 Hg . 2_665 75.3(3) ?
Hg O1 Hg 2_655 2_665 85.41(17) ?
Hg O1 Hg 3_655 2_665 153.3(2) ?
Hg O1 Hg 3_665 2_665 73.82(14) ?
S O1 Hg . 4_656 156.0(3) ?
Hg O1 Hg 2_655 4_656 36.63(8) ?
Hg O1 Hg 3_655 4_656 77.69(14) ?
Hg O1 Hg 3_665 4_656 117.52(19) ?
Hg O1 Hg 2_665 4_656 89.04(14) ?
S O1 Hg . . 62.8(3) ?
Hg O1 Hg 2_655 . 115.4(2) ?
Hg O1 Hg 3_655 . 64.22(13) ?
Hg O1 Hg 3_665 . 95.95(15) ?
Hg O1 Hg 2_665 . 138.14(18) ?
Hg O1 Hg 4_656 . 129.82(18) ?
S O2 Hg . 3_665 120.5(3) ?
S O2 Hg . 1_565 126.9(3) ?
Hg O2 Hg 3_665 1_565 110.9(2) ?
S O2 Hg . 4_566 56.41(19) ?
Hg O2 Hg 3_665 4_566 131.7(2) ?
Hg O2 Hg 1_565 4_566 80.47(14) ?
S O2 Hg . . 72.7(2) ?
Hg O2 Hg 3_665 . 129.6(2) ?
Hg O2 Hg 1_565 . 85.11(15) ?
Hg O2 Hg 4_566 . 97.20(13) ?
S O2 Hg . 2_665 61.6(2) ?
Hg O2 Hg 3_665 2_665 77.46(15) ?
Hg O2 Hg 1_565 2_665 122.59(19) ?
Hg O2 Hg 4_566 2_665 58.72(8) ?
Hg O2 Hg . 2_665 134.35(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg O2 3_665 2.193(6) y
Hg O2 1_545 2.518(6) y
Hg O1 2_655 2.725(6) y
Hg O1 3_655 2.898(7) y
Hg Hg 3 2.5031(7) y
S O1 2_655 1.450(7) n
S O1 . 1.450(7) y
S O2 2_655 1.509(6) n
S O2 . 1.509(6) y
S Hg 4_566 3.2315(13) ?
S Hg 3_665 3.2315(13) ?
S Hg 2_665 3.6309(15) ?
S Hg 1_565 3.6309(15) ?
S Hg 2_655 3.7082(15) ?
S Hg 4_556 3.8936(17) ?
S Hg 3_655 3.8936(17) ?
O1 Hg 2_655 2.725(6) ?
O1 Hg 3_655 2.898(7) ?
O1 Hg 3_665 3.261(7) ?
O1 Hg 2_665 3.716(7) ?
O1 Hg 4_656 4.090(6) ?
O2 Hg 3_665 2.193(6) ?
O2 Hg 1_565 2.518(6) ?
O2 Hg 4_566 3.812(5) ?
O2 Hg 2_665 4.097(6) ?
