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_2021821
_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 (D2 O)6]'
_chemical_formula_moiety         'Mg Cl2 6(D2 O)'
_chemical_formula_structural     'Mg Cl2 (D2O)6'
_chemical_formula_sum            'Cl2 D11.52 H0.48 Mg O6'
_chemical_formula_weight         214.89
_chemical_name_common            'Magnesium chloride hexadeuterate'
_chemical_name_systematic
;
Magnesium chloride hexadeuterate
;
_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_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                86.454(4)
_cell_angle_beta                 87.276(4)
_cell_angle_gamma                70.898(3)
_cell_formula_units_Z            1
_cell_length_a                   5.89632(18)
_cell_length_b                   6.0225(2)
_cell_length_c                   6.0147(2)
_cell_measurement_temperature    298
_cell_volume                     201.354(12)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   neutron
_exptl_absorpt_correction_T_max  0.97822
_exptl_absorpt_correction_T_min  0.80821
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.15189E-01
Correction is refined.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.7776
_pd_block_id                     2019-05-22T12:35|51420MC6HP|cif|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
;
PLANET (BL11), Materials and Life Science Experimental Facility, J-PARC
Tokai, Ibaraki, Japan
;
_pd_meas_2theta_fixed            90.00
_pd_meas_number_of_points        3847
_pd_meas_scan_method             tof
_pd_phase_name                   'MgCl2 6D2O (II)'
_pd_prep_pressure                0.75
_pd_prep_temperature             298
_pd_proc_info_data_reduction
;
attenuation correction by a vanadium pellet in the high-P cell
;
_pd_proc_info_datetime           2019-05-22T12:35:19
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:   4.716920E-02 2:  -5.156720E-03 3:   1.853470E-03 4:   8.037290E-04
      5:   1.794140E-03 6:  -1.514780E-03 7:  -5.851110E-04 8:   1.944230E-03
      9:  -6.441610E-0410:  -5.427010E-0411:  -1.207030E-0512:   4.135700E-04
     13:  -7.124380E-0414:  -2.079830E-0415:   1.328750E-0416:  -7.306510E-04
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
TOF Profile function number 3 with  21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
Peak tails are ignored  where the intensity is below 0.0020 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0279
_pd_proc_ls_prof_wR_expected     0.0120
_pd_proc_ls_prof_wR_factor       0.0331
_pd_proc_number_of_points        3847
_pd_spec_mounting
;
Aluminum cube in six-axis multi anvil press (ATSUHIME)
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              6
_pd_spec_size_equat              6
_pd_spec_size_thick              3
_refine_ls_goodness_of_fit_all   2.80
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     12
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            lg3249sup1.cif
_cod_data_source_block           MgCl2_6D2OII
_cod_original_cell_volume        201.356(9)
_cod_database_code               2021821
_cod_database_fobs_code 2021821