Mercury(II) Hydrogenselenite Selenite
Koskenlinna, M.; Valkonen, J.; Acta Crystallographica Section C 52 (1996) 491–493; doi:10.1107/S0108270195012480

data_2004586
_publ_section_title
;
 Mercury(II) Hydrogenselenite Selenite
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              491
_journal_page_last               493
_journal_paper_doi               10.1107/S0108270195012480
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Hg~3~ (HSeO~3~)~2~ (SeO~3~)~2~'
_chemical_formula_sum            'H2 Hg3 O12 Se4'
_chemical_formula_weight         1111.62
_chemical_name_common            'Mercury(II) hydrogenselenite selenite'
_chemical_name_systematic
'Mercury(II) bis(hydrogenselenite) bis(selenite)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography
(1974, Vol. IV, Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.480(3)
_cell_length_b                   9.400(3)
_cell_length_c                   7.399(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      10
_cell_measurement_theta_min      2
_cell_volume                     610.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'process MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'BTABLE PTABLE CIF in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'direct methods (MULTAN; Main et al., 1982)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1882
_diffrn_reflns_theta_max         29.95
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    49.502
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type
'empirical, \y-scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.05
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.595
_refine_diff_density_min         -1.797
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.19E-6
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.037
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1355
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\sF^2^+(0.02F)^2^+1.00]  (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1355
_reflns_number_total             1882
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            br1108.cif
_cod_data_source_block           HgSe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\sF^2^+(0.02F)^2^+1.00] (Killean & Lawrence, 1969)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\sF^2^+(0.02F)^2^+1.00] (Killean &
Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        610.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Hg3 (HSeO3)2 (SeO3)2'
_cod_database_code               2004586