A New Acid Selenite: Mg(HSeO~3~)~2~
Boldt, Kai; Engelen, Bernward; Unterderweide, Klaus; Acta Crystallographica Section C 53 (1997) 666–668; doi:10.1107/S0108270197000462

data_2006189
_publ_contact_author
;
      PD Dr. B. Engelen
      Anorganische Chemie
      Universit\"at-GH Siegen
      D-57068 Siegen, Germany
;
_publ_section_title
;
 A New Acid Selenite: Mg(HSeO~3~)~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              666
_journal_page_last               668
_journal_paper_doi               10.1107/S0108270197000462
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Mg (H Se O3)2'
_chemical_formula_moiety         '(Mg 2+), (H O3 Se 1-)2'
_chemical_formula_structural     Mg(SeO~2~OH)~2~
_chemical_formula_sum            'H2 Mg O6 Se2'
_chemical_formula_weight         280.25
_chemical_name_common            'Magnesium hydrogen selenite'
_chemical_name_systematic
;
Magnesium bis[hydrogentrioxoselenate(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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0910(10)
_cell_length_b                   5.2310(10)
_cell_length_c                   5.5700(10)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.3
_cell_measurement_theta_min      9.2
_cell_volume                     264.85(8)
_computing_cell_refinement       LSUCR
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971), ATOMS (Dowty, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SDP (B. A. Frenz & Associates Inc., 1988)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2980
_diffrn_reflns_theta_max         44.93
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.032
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968) and spherical correction
(Bond, 1959)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.804
_refine_ls_extinction_coef       0.0038(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.184
_refine_ls_goodness_of_fit_obs   1.262
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_restrained_S_obs      1.262
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          .0235
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.4419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0560
_refine_ls_wR_factor_obs         .0547
_reflns_number_observed          1837
_reflns_number_total             2180
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1165.cif
_cod_data_source_block           Mg(HSeO3)2
_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/[\s^2^(Fo^2^)+(0.0136P)^2^+0.4419P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.4419P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006189