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_2239796
_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 Se O4, 1.5H2 O'
_chemical_formula_structural     'Na2 Se O4, 1.5(H2 O)'
_chemical_formula_sum            'H3 Na2 O5.5 Se'
_chemical_formula_weight         215.96
_chemical_name_common            'sodium selenate sesquihydrate'
_chemical_name_systematic
;
Sodium selenate sesquihydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   6.7533(8)
_cell_length_b                   8.6299(10)
_cell_length_c                   35.206(4)
_cell_measurement_reflns_used    4199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.767
_cell_measurement_theta_min      3.875
_cell_volume                     2051.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            8363
_diffrn_reflns_theta_full        32.80
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.426
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.367
_refine_ls_abs_structure_details 'Flack (1983), 823 Friedel pairs'
_refine_ls_abs_structure_Flack   0.025(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0148P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                1723
_reflns_number_total             1824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb0010sup1.cf
_cod_data_source_block           1.5-hydrate
_cod_original_formula_sum        'H3 Na2 O5.50 Se'
_cod_database_code               2239796
_cod_database_fobs_code          2239796