Crystal structure of magnesium selenate heptahydrate, MgSeO~4~·7H~2~O, from neutron time-of-flight data
Fortes, A. Dominic; Gutmann, Matthias J.; Acta Crystallographica Section E 70 (2014) 134–137; doi:10.1107/S1600536814018698

data_2239926
_publ_section_title
;
 Crystal structure of magnesium selenate heptahydrate,
 MgSeO~4~&#x00B7;7H~2~O, from neutron time-of-flight data
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              134
_journal_page_last               137
_journal_paper_doi               10.1107/S1600536814018698
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mg (H2 O)6] (Se O4) (H2 O)'
_chemical_formula_moiety         'H12 Mg O6 2+, O4 Se 2-, H2 O'
_chemical_formula_sum            'H14 Mg O11 Se'
_chemical_formula_weight         293.38
_chemical_name_common            'magnesium selenate heptahydrate'
_chemical_name_systematic
;
Hexaaquamagnesium(II) selenate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.234(4)
_cell_length_b                   12.020(4)
_cell_length_c                   6.809(3)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    10(2)
_cell_volume                     1001.3(6)
_computing_cell_refinement       '<i>SXD2001</i> (Gutmann, 2005)'
_computing_data_collection       '<i>SXD2001</i> (Gutmann, 2005)'
_computing_data_reduction        '<i>SXD2001</i> (Gutmann, 2005)'
_computing_molecular_graphics    'DIAMOND (Putz & Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2014 (Gruene <i>et al.</i>, 2014)'
_computing_structure_solution    'SHELXS2014 (Gruene <i>et al.</i>, 2014)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.700
_diffrn_measured_fraction_theta_max 0.138
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_source         'ISIS neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48--7.0
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4337
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         84.533
_diffrn_reflns_theta_min         0.001
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '0.4823 + 0.0036 * \l'
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and is calculated as:
         \m = 0.4823 + 0.0036 * \l  [mm^-1^]
as determined by Gaussian integration in <i>SXD2001</i> (Gutmann, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             592
_exptl_crystal_size_max          4.000
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          1.000
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.715
_refine_ls_abs_structure_details
;
All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2014 (Gruene et al., 2014)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+21.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                4337
_reflns_number_total             4337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5046sup1.cf
_cod_data_source_block           I
_cod_database_code               2239926
_cod_database_fobs_code          2239926
_shelx_hkl_checksum              68272
_shelx_res_checksum              711
_shelxl_version_number           2.014