MgSO~4~·11H~2~O and MgCrO~4~·11H~2~O based on time-of-flight neutron single-crystal Laue data
Fortes, A. Dominic; Wood, Ian G.; Gutmann, Matthias J.; Acta Crystallographica Section C 69 (2013) 324–329; doi:10.1107/S0108270113005751

data_2018907
_publ_section_title
;
 MgSO~4~&#x00B7;11H~2~O and MgCrO~4~&#x00B7;11H~2~O based on
 time-of-flight neutron single-crystal Laue data
;
_journal_coeditor_code           KU3086
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              324
_journal_page_last               329
_journal_paper_doi               10.1107/S0108270113005751
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (H2 O)6] (S O4) , 5H2 O'
_chemical_formula_moiety         'Mg O6 H12 2+, S O4 2-, O5 H10'
_chemical_formula_sum            'H22 Mg O15 S'
_chemical_formula_weight         318.53
_chemical_melting_point          275
_chemical_name_common            'magnesium sulfate undecahydrate'
_chemical_name_systematic
;
Hexaaquamagnesium(II) sulfate pentahydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.181(13)
_cell_angle_beta                 89.349(14)
_cell_angle_gamma                62.515(12)
_cell_formula_units_Z            2
_cell_length_a                   6.7283(13)
_cell_length_b                   6.7839(14)
_cell_length_c                   17.332(4)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    5(2)
_cell_volume                     701.5(3)
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_collection       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    n/a
_diffrn_ambient_temperature      5(2)
_diffrn_measured_fraction_theta_full 0.210
_diffrn_measured_fraction_theta_max 0.210
_diffrn_measurement_device_type  'SXD beamline'
_diffrn_measurement_method       'time-of-flight Laue diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-7.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14936
_diffrn_reflns_theta_full        84.87
_diffrn_reflns_theta_max         84.87
_diffrn_reflns_theta_min         9.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             26
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          2.00
_refine_diff_density_max         1.974
_refine_diff_density_min         -2.089
_refine_ls_extinction_coef       0.0187(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         14936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1001P)^2^+16.5668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                14936
_reflns_number_total             14936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3086.cif
_cod_data_source_block           I
_cod_original_cell_volume        701.5(2)
_cod_database_code               2018907
_cod_database_fobs_code          2018907