Mercury(II) Selenite
Koskenlinna, M.; Valkonen, J.; Acta Crystallographica Section C 51 (1995) 1040–1042; doi:10.1107/S0108270194014770

data_2003568
_publ_section_title
;
 Mercury(II) Selenite
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1040
_journal_page_last               1042
_journal_paper_doi               10.1107/S0108270194014770
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Hg Se O3'
_chemical_formula_sum            'Hg O3 Se'
_chemical_formula_weight         327.55
_chemical_name_common            'Mercury Selenite'
_chemical_name_systematic        'Mercury(II) Selenate(IV)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.110(1)
_cell_length_b                   8.205(1)
_cell_length_c                   5.868(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      26
_cell_measurement_theta_min      15
_cell_volume                     294.18(8)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
MolEN (Fair, 1990)
;
_computing_structure_refinement  'MolEN LSFM (Fair, 1990)'
_computing_structure_solution
' direct methods using MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2584
_diffrn_reflns_theta_max         34.95
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    64.349
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   'empirical via \f scan'
_exptl_absorpt_process_details
;
\f-scan (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    7.40
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.542
_refine_diff_density_min         -2.598
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.80E-6(1)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   0.363
_refine_ls_hydrogen_treatment
' H atoms were not included in the refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         296
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; calc w = 1/[\sF^2^ + (0.02*F)^2^ + 1]
(Killean & Lawrence, 1969)
;
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          296
_reflns_number_total             791
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            hu1145.cif
_cod_data_source_block           COMPOUND_1
_cod_original_cell_volume        294.16(7)
_cod_original_formula_sum        'Hg1 Se1 O3'
_cod_database_code               2003568