Schuetteite, Hg~3~(SO~4~)O~2~, a re-investigation
Weil, Matthias; Acta Crystallographica Section E 57 (2001) i98–i100; doi:10.1107/S1600536801017561

data_2200745
_publ_section_title
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 Schuetteite, Hg~3~(SO~4~)O~2~, a re-investigation
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i98
_journal_page_last               i100
_journal_paper_doi               10.1107/S1600536801017561
_journal_volume                  57
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Hg3 SO4 O2'
_chemical_formula_moiety         'Hg3 SO4 O2'
_chemical_formula_structural     'Hg3 SO4 O2'
_chemical_formula_sum            'Hg3 O6 S'
_chemical_formula_weight         729.83
_chemical_name_common            Schuetteite
_chemical_name_mineral           Schuetteite
_chemical_name_systematic
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Trimercury(II) dioxide sulfate(VI)
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_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.0429(5)
_cell_length_b                   7.0429(5)
_cell_length_c                   10.0166(7)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.79
_cell_measurement_theta_min      6.68
_cell_volume                     430.28(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010366
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0592
_diffrn_reflns_av_sigmaI/netI    .0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4712
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         3.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    80.408
_exptl_absorpt_correction_T_max  .4581
_exptl_absorpt_correction_T_min  .0295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal shape was optimized by minimizing the internal R-value of
selected reflections (I>20\s(I)) using the program HABITUS (Herrendorf,
1993-97). The habit so derived was used for the numerical absorption
correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    8.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .100
_exptl_crystal_size_mid          .055
_exptl_crystal_size_min          .010
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.812
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .16(4)
_refine_ls_extinction_coef       .00086(11)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .0237
_refine_ls_R_factor_gt           .0212
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.0858P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0512
_reflns_number_gt                801
_reflns_number_total             845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200745
_cod_database_fobs_code          2200745