Sodium magnesium sulfate decahydrate, Na~2~Mg(SO~4~)~2~·10H~2~O, a new sulfate salt
Leduc, Evelyne M. S.; Peterson, Ronald C.; Wang, Ruiyao; Acta Crystallographica Section C 65 (2009) i81–i84; doi:10.1107/S0108270109028881

data_2017411
_publ_section_title
;
 Sodium magnesium sulfate decahydrate,
 Na~2~Mg(SO~4~)~2~&#x00B7;10H~2~O, a new sulfate salt
;
_journal_coeditor_code           SQ3201
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i81
_journal_page_last               i84
_journal_paper_doi               10.1107/S0108270109028881
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na2 Mg (S O4)2, 10H2 O'
_chemical_formula_moiety         '2(Na +), H12 Mg O6 2+, 2(O4 S 2-), 4(H2 O)'
_chemical_formula_sum            'H20 Mg Na2 O18 S2'
_chemical_formula_weight         442.57
_chemical_name_common            'sodium-magnesium decahydrate'
_chemical_name_systematic
;
disodium magnesium disulfate 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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4950(13)
_cell_length_b                   6.4978(7)
_cell_length_c                   9.9943(11)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      3.40
_cell_volume                     778.57(14)
_computing_cell_refinement       '<i>SMART</i> (Bruker, 2003)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2003)'
_computing_molecular_graphics    '<i>ATOMS</i> (Dowty, 2003)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3655
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.7332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0265P)^2^+0.5898P], with P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1355
_reflns_number_total             1527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017411
_cod_database_fobs_code          2017411