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_2018908
_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] (Cr O4) , H2 O'
_chemical_formula_moiety         'Mg O6 H12 2+, Cr O4 2-, O5 H10'
_chemical_formula_sum            'Cr H22 Mg O15'
_chemical_formula_weight         338.46
_chemical_name_common            'magnesium chromate undecahydrate'
_chemical_name_systematic
;
Hexaaquamagnesium(II) chromate 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                88.21(2)
_cell_angle_beta                 89.43(2)
_cell_angle_gamma                62.768(18)
_cell_formula_units_Z            2
_cell_length_a                   6.7721(18)
_cell_length_b                   6.917(2)
_cell_length_c                   17.410(5)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    10(2)
_cell_volume                     724.8(4)
_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      10(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.117
_diffrn_measured_fraction_theta_max 0.117
_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    0.0766
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            8624
_diffrn_reflns_theta_full        88.37
_diffrn_reflns_theta_max         88.37
_diffrn_reflns_theta_min         7.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength-dependent and is calculated as:
\m = 4.595 + 0.015 \l  [cm^-1^], as determined by Gaussian integration in
SXD2001 (Gutmann, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             28
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          2.00
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.660
_refine_ls_extinction_coef       0.0079(3)
_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   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1187P)^2^+33.4697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                8624
_reflns_number_total             8624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3086.cif
_cod_data_source_block           II
_cod_database_code               2018908
_cod_database_fobs_code          2018908