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_2019273
_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 Cl2 , 8H2 O'
_chemical_formula_moiety         'Mg Cl2, 8(H2 O)'
_chemical_formula_sum            'Cl2 H16 Mg O8'
_chemical_formula_weight         239.34
_chemical_name_common            'magnesium chloride octahydrate'
_chemical_name_systematic
;
Magnesium dichloride octahydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9153(3)
_cell_length_b                   6.7482(4)
_cell_length_c                   13.6052(5)
_cell_measurement_reflns_used    4627
_cell_measurement_temperature    230
_cell_measurement_theta_max      34.52
_cell_measurement_theta_min      2.99
_cell_volume                     1093.95(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9636
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.301
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             504.0
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.0345(14)
_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   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.0665P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                1713
_reflns_number_total             2131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3030.cif
_cod_data_source_block           MgCl2_8H2O
_cod_original_cell_volume        1093.95(7)
_cod_original_formula_sum        'Cl2 H16 Mg O8 '
_cod_database_code               2019273
_shelx_hkl_checksum              99120
_shelx_res_checksum              38319
_shelxl_version_number           .000002012