Amminemercury(II) Selenite
Koskenlinna, M.; Valkonen, J.; Fröhlich, R.; Acta Crystallographica Section C 52 (1996) 1072–1074; doi:10.1107/S0108270195016568

data_2004855
_publ_section_title
;
 Amminemercury(II) Selenite
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1072
_journal_page_last               1074
_journal_paper_doi               10.1107/S0108270195016568
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Hg N H3 Se O3'
_chemical_formula_sum            'H3 Hg N O3 Se'
_chemical_formula_weight         344.58
_chemical_name_common            'amminemercury(II) selenite'
_chemical_name_systematic        'monoamminemercury(II) selenate(IV)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4560(10)
_cell_length_b                   4.9690(10)
_cell_length_c                   14.658(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      16
_cell_volume                     460.26(13)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1989)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_MolEN
_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           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2951
_diffrn_reflns_theta_max         29.98
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    41.145
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type
'empirical via \y-scan (North, Phillips & Mathews, 1968) and spherical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.97
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.376
_refine_diff_density_min         -1.412
_refine_ls_extinction_coef       0.65E-6
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.192
_refine_ls_hydrogen_treatment    H_atoms_not_located
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1129
_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          1129
_reflns_number_total             1480
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            br1136.cif
_cod_data_source_block           HgNH3SeO3
_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_cell_volume        460.30(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H3 Hg1 N1 O3 Se1'
_cod_database_code               2004855