Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate
Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo; Acta Crystallographica Section B 70 (2014) 714–722; doi:10.1107/S2052520614007653

data_2105954
_publ_section_title
;
 Similarities and peculiarities between the crystal structures of the
 hydrates of sodium sulfate and selenate
;
_journal_coeditor_code           BP5062
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              714
_journal_page_last               722
_journal_paper_doi               10.1107/S2052520614007653
_journal_volume                  70
_journal_year                    2014
_chemical_formula_structural     'Na2 Se O4 (H2 O)7.5'
_chemical_formula_sum            'H15 Na2 O11.5 Se'
_chemical_formula_weight         324.06
_chemical_name_systematic        'Sodium selenate heptahemihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90.00
_cell_angle_beta                 106.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.082(7)
_cell_length_b                   7.2222(13)
_cell_length_c                   14.148(5)
_cell_measurement_reflns_used    1703
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      3.05
_cell_volume                     2462.6(13)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  publcif
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  0.5357
_exptl_absorpt_correction_T_min  0.2923
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens (1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2520
_exptl_crystal_size_mid          0.1797
_exptl_crystal_size_min          0.1074
_refine_diff_density_max         0.491
_refine_diff_density_min         -1.026
_refine_ls_extinction_coef       0.00151(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+2.4105P]'
 'where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3466
_reflns_number_total             4234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5062sup1.cif
_cod_data_source_block           Na2_Se04_75H2O_120k
_cod_original_cell_volume        2462.6(12)
_cod_original_formula_sum        'H15 Na2 O11.50 Se'
_cod_database_code               2105954