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_2105958
_publ_section_title
;
 Similarities and peculiarities between the crystal structures of the
 hydrates of sodium sulfate and selenate
;
_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 S O4 (H2 O)10'
_chemical_formula_sum            'H20 Na2 O14 S'
_chemical_formula_weight         322.20
_chemical_name_systematic        'Sodium sulfate-water (1/10)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 107.805(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.467(2)
_cell_length_b                   10.3455(12)
_cell_length_c                   12.795(2)
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      3.29
_cell_volume                     1445.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25202
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.642
_diffrn_reflns_theta_min         1.865
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens (1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.305
_refine_ls_extinction_coef       0.0161(7)
_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   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.3224P]'
 'where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2694
_reflns_number_total             3331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5062sup1.cif
_cod_data_source_block           Na2_SO4_10H2O_250k
_cod_database_code               2105958