Mercury(II) Selenite Hemihydrate
Koskenlinna, M.; Valkonen, J.; Acta Crystallographica Section C 52 (1996) 1070–1072; doi:10.1107/S0108270195016428

data_2004854
_publ_section_title
;
 Mercury(II) Selenite Hemihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1107/S0108270195016428
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     '(Hg Se O3)2 H2 O'
_chemical_formula_sum            'H2 Hg2 O7 Se2'
_chemical_formula_weight         673.11
_chemical_name_common            'Mercury(II) Selenite Hemihydrate'
_chemical_name_systematic        'Mercury(II) Selenite - Water (2/1)'
_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                 92.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.034(2)
_cell_length_b                   13.281(2)
_cell_length_c                   11.507(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     768.8(4)
_computing_cell_refinement       CAD4_Software
_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
_computing_structure_refinement  MolEN_LSFM
_computing_structure_solution    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           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4449
_diffrn_reflns_theta_max         29.96
_diffrn_standards_decay_%        -16.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    49.259
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type
'empirical via \y-scan and spherical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.81
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.504
_refine_diff_density_min         -2.131
_refine_ls_extinction_coef       0.20E-7
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   0.855
_refine_ls_hydrogen_treatment    H_atoms_not_located
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1079
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.002
_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         0.040
_reflns_number_observed          1079
_reflns_number_total             2323
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            br1119.cif
_cod_data_source_block           HgSeO3hemihydrate
_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 

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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004854