Crystal structures of hydrates of simple inorganic salts. I. Water-rich magnesium halide hydrates MgCl~2~·8H~2~O, MgCl~2~·12H~2~O, MgBr~2~·6H~2~O, MgBr~2~·9H~2~O, MgI~2~·8H~2~O and MgI~2~·9H~2~O
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section C 69 (2013) 1292–1300; doi:10.1107/S0108270113028138

data_2019274
_publ_section_title
;
 Crystal structures of hydrates of simple inorganic salts. I. Water-rich
 magnesium halide hydrates MgCl~2~&#x00B7;8H~2~O, MgCl~2~&#x00B7;12H~2~O,
 MgBr~2~&#x00B7;6H~2~O, MgBr~2~&#x00B7;9H~2~O, MgI~2~&#x00B7;8H~2~O and
 MgI~2~&#x00B7;9H~2~O
;
_journal_coeditor_code           QS3030
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1292
_journal_page_last               1300
_journal_paper_doi               10.1107/S0108270113028138
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Mg Br2 , 6H2 O'
_chemical_formula_moiety         'Mg Br2, 6(H2 O)'
_chemical_formula_sum            'Br2 H12 Mg O6'
_chemical_formula_weight         292.21
_chemical_name_common            'magnesium bromide hexahydrate'
_chemical_name_systematic
;
Magnesium dibromide hexahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 93.025(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2299(16)
_cell_length_b                   7.2642(9)
_cell_length_c                   6.1964(9)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.78
_cell_volume                     459.83(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.292
_exptl_absorpt_coefficient_mu    8.859
_exptl_absorpt_correction_T_max  0.0429
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.465
_exptl_crystal_size_min          0.355
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.099
_refine_ls_extinction_coef       0.075(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         667
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0377
_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^)+(0.1000P)^2^+0.1814P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                550
_reflns_number_total             557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3030.cif
_cod_data_source_block           MgBr2_6H2O
_cod_database_code               2019274
_shelx_hkl_checksum              3863
_shelx_res_checksum              41650
_shelxl_version_number           .000002012