The channel structure of the mercury(II) selenite(IV) oxide hydrate HgSeO~3~·HgO·{1 øver 6}H~2~O
Weil, Matthias; Acta Crystallographica Section C 58 (2002) i164–i166; doi:10.1107/S0108270102018152

data_2013094
_publ_section_title
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 The channel structure of the mercury(II) selenite(IV) oxide hydrate
 HgSeO~3~&#x00B7;HgO&#x00B7;{1 \/over 6}H~2~O
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i164
_journal_page_last               i166
_journal_paper_doi               10.1107/S0108270102018152
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Hg2 O4 Se , 0.1667H2 O'
_chemical_formula_sum            'H0.3333 Hg2 O4.1667 Se'
_chemical_formula_weight         547.14
_chemical_name_systematic
;
Dimercury(II) selenite(IV) oxide hydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   15.3965(6)
_cell_length_b                   15.3965(6)
_cell_length_c                   10.0549(5)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.54
_cell_volume                     2064.20(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART area-detector'
_diffrn_measurement_method       \w
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9998
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    74.684
_exptl_absorpt_correction_T_max  0.051
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    7.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             4098
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.32
_refine_diff_density_min         -1.43
_refine_ls_extinction_coef       '8.3(5) \\times 10^-5^'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0166P)^2^+35.2262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.053
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                1147
_reflns_number_total             1355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1593.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2013094
_cod_database_fobs_code          2013094