Crystal structures of Na~2~SeO~4~·1.5H~2~O and Na~2~SeO~4~·10H~2~O
Weil, Matthias; Bonneau, Barbara; Acta Crystallographica Section E 70 (2014) 54–57; doi:10.1107/S1600536814011799

data_2239797
_publ_section_title
;
 Crystal structures of Na~2~SeO~4~&#x00B7;1.5H~2~O and
 Na~2~SeO~4~&#x00B7;10H~2~O
;
_journal_coeditor_code           HB0010
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              54
_journal_page_last               57
_journal_paper_doi               10.1107/S1600536814011799
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Na2 O4 Se, 10H2 O'
_chemical_formula_moiety         'Na2 O4 Se, 10(H2 O)'
_chemical_formula_sum            'H20 Na2 O14 Se'
_chemical_formula_weight         369.10
_chemical_name_common            'sodium selenate decahydrate'
_chemical_name_systematic
;
Sodium selenate decahydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.995(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5758(6)
_cell_length_b                   10.4911(5)
_cell_length_c                   12.9570(7)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.110
_cell_measurement_theta_min      2.681
_cell_volume                     1496.56(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            213856
_diffrn_reflns_theta_full        43.28
_diffrn_reflns_theta_max         43.28
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         11218
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.2899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                9196
_reflns_number_total             11218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb0010sup1.cf
_cod_data_source_block           10-hydrate
_cod_original_cell_volume        1496.56(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239797