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_2105956
_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)7'
_chemical_formula_sum            'H14 Na2 O11 S'
_chemical_formula_weight         268.15
_chemical_name_systematic        'Sodium sulfate heptahydrate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.3249(15)
_cell_length_b                   14.3249(15)
_cell_length_c                   22.202(4)
_cell_measurement_reflns_used    27181
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      1.98
_cell_volume                     4555.9(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond3
_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 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6253
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7212
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens (1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.5250
_exptl_crystal_size_mid          0.48225
_exptl_crystal_size_min          0.4395
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.395
_refine_ls_abs_structure_details
;
 'Refined as an inversion twin.'
;
_refine_ls_abs_structure_Flack   0.46(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0819P]'
 'where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3969
_reflns_number_total             6253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5062sup1.cif
_cod_data_source_block           Na2_SO_4_7H2O_120k
_cod_original_cell_volume        4556.0(10)
_cod_database_code               2105956