Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by <i>in-situ</i> X-ray and neutron diffraction methods
Yamashita, Keishiro; Komatsu, Kazuki; Hattori, Takanori; Machida, Shinichi; Kagi, Hiroyuki; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619014670

data_2021822
_publ_section_title
;
 Crystal structure of a high-pressure phase of magnesium chloride
 hexahydrate determined by <i>in-situ</i> X-ray and neutron diffraction
 methods
;
_journal_coeditor_code           LG3249
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014670
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Mg Cl2 (H2 O)6]'
_chemical_formula_moiety         'Mg Cl2 6(H2 O)'
_chemical_formula_sum            'Cl2 H12 Mg O6'
_chemical_formula_weight         203.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.68(4)
_cell_angle_beta                 86.72(6)
_cell_angle_gamma                70.99(4)
_cell_formula_units_Z            1
_cell_length_a                   5.7639(14)
_cell_length_b                   5.9218(2)
_cell_length_c                   5.9806(12)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.5818
_cell_measurement_theta_min      3.4225
_cell_volume                     192.09(8)
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 32.0000
_diffrn_measured_fraction_theta_max 31.5818
_diffrn_measurement_device
;
R-AXIS conversion
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  cmf
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710700
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            307
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.308
_diffrn_reflns_theta_min         3.423
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.897
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             106
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                240
_reflns_number_total             240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3249sup1.cif
_cod_data_source_block           MgCl2_6H2OII
_cod_database_code               2021822
_cod_database_fobs_code 2021822