Crystal structures of sodium magnesium selenate decahydrate, Na~2~Mg(SeO~4~)~2~·10H~2~O, a new selenate salt, and sodium magnesium selenate dihydrate, Na~2~Mg(SeO~4~)~2~·2H~2~O
Kamburov, Stoyan; Schmidt, Horst; Voigt, Wolfgang; Balarew, Christo; Acta Crystallographica Section C 73 (2017) 582–587; doi:10.1107/S2053229617009330

data_2020804
_publ_section_title
;
 Crystal structures of sodium magnesium selenate decahydrate,
 Na~2~Mg(SeO~4~)~2~&#x00B7;10H~2~O, a new selenate salt, and sodium
 magnesium selenate dihydrate, Na~2~Mg(SeO~4~)~2~&#x00B7;2H~2~O
;
_journal_coeditor_code           KU3198
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              582
_journal_page_last               587
_journal_paper_doi               10.1107/S2053229617009330
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Na2 Mg (Se O4)2, 10H2 O'
_chemical_formula_moiety         'Mg Na2 O8 Se2, 10(H2 O)'
_chemical_formula_sum            'H20 Mg Na2 O18 Se2'
_chemical_formula_weight         536.37
_chemical_name_systematic
'Disodium magnesium bis(selenate) decahydrate'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.640(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.671(2)
_cell_length_b                   6.6100(10)
_cell_length_c                   10.2706(2)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.213
_cell_measurement_theta_min      3.356
_cell_volume                     824.19(19)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         3.356
_exptl_absorpt_coefficient_mu    4.662
_exptl_absorpt_correction_T_max  0.2980
_exptl_absorpt_correction_T_min  0.1394
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens & Hamilton, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0170P)^2^+0.8734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                1923
_reflns_number_total             2196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3198sup1.cif
_cod_data_source_block           Na2_Seo4_Mg_Seo4_10H2O
_cod_original_cell_volume        824.2(3)
_cod_database_code               2020804
_shelx_hkl_checksum              63204
_shelx_res_checksum              63154
_cod_database_fobs_code 2020804