Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.
Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.; Acta crystallographica Section B, Structural science, crystal engineering and materials 71 (2015) 313–327; doi:10.1107/S2052520615006824

data_2311272
_publ_section_title
;
 Structure of magnesium selenate enneahydrate, MgSeO4&#x00B7;9H2O, from 5
 to 250&#x2005;K using neutron time-of-flight Laue diffraction.
;
_journal_coeditor_code           EB5038
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              313
_journal_page_last               327
_journal_paper_doi               10.1107/S2052520615006824
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mg (H2 O)6] (Se O4) (H2 O)3'
_chemical_formula_moiety         'H12 Mg O6, O4 Se, 3(H2 O)'
_chemical_formula_sum            'H18 Mg O13 Se'
_chemical_formula_weight         329.41
_chemical_name_common            'magnesium selenate enneahydrate'
_chemical_name_systematic
;
hexaaquamagnesium(II) selenate trihydrate
;
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 109.573(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2223(19)
_cell_length_b                   10.483(3)
_cell_length_c                   17.327(4)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    5(2)
_cell_volume                     1236.0(6)
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_molecular_graphics    'DIAMOND (Putz and Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Gruene et al., 2014)'
_computing_structure_solution    'SHELXS-2014 (Gruene et al., 2014)'
_diffrn_ambient_temperature      5(2)
_diffrn_measured_fraction_theta_full 0.725
_diffrn_measured_fraction_theta_max 0.166
_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       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11901
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         85.515
_diffrn_reflns_theta_min         8.330
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '5.31299 + 0.03395 * \l'
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
 and is calculated as:
          \m = 5.31299 + 0.0339475 * \l  [mm^-1^]
as determined by Gaussian integration in SXD2001 (Gutmann, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy rhomboid'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          4.700
_exptl_crystal_size_mid          3.100
_exptl_crystal_size_min          1.000
_refine_diff_density_max         2.381
_refine_diff_density_min         -2.576
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       0.0087(4)
_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   1.103
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         11901
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1206P)^2^+82.7294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                11901
_reflns_number_total             11901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb5038sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1236.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311272
_shelx_hkl_checksum              33156
_shelx_res_checksum              3633
_shelxl_version_number           2.014