Hg~3~Se~3~O~10~, a mercury(II) compound with mixed-valence oxoselenium(IV/VI) anions
Weil, Matthias; Kolitsch, Uwe; Acta Crystallographica Section C 58 (2002) i47–i49; doi:10.1107/S0108270102001920

data_2012621
_publ_section_title
;
 Hg~3~Se~3~O~10~, a mercury(II) compound with mixed-valence
 oxoselenium(IV/VI) anions
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i47
_journal_page_last               i49
_journal_paper_doi               10.1107/S0108270102001920
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Hg3 Se3 O10'
_chemical_formula_structural     'Hg3 (Se O3)2 Se O4'
_chemical_formula_sum            'Hg3 O10 Se3'
_chemical_formula_weight         998.65
_chemical_name_systematic
;
Trimercury(II) {bis[selenite(IV)] selenate(VI)}]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELX97
_cell_angle_alpha                90
_cell_angle_beta                 108.422(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3979(9)
_cell_length_b                   5.3327(6)
_cell_length_c                   11.1482(12)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.65
_cell_measurement_theta_min      5.34
_cell_volume                     473.67(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens SMART CCD 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  0.060
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6813
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    60.065
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1993-97)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.51
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.015(11)
_refine_ls_extinction_coef       0.0090(3)
_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   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.027
_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^)+(0.025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                2435
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1358.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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012621
_cod_database_fobs_code          2012621