#------------------------------------------------------------------------------
#$Date: 2019-11-13 06:36:56 +0100 (Wed 13 de Nov de 2019) $
#$Revision: 227695 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/18/2021822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021822
loop_
_publ_author_name
'Yamashita, Keishiro'
'Komatsu, Kazuki'
'Hattori, Takanori'
'Machida, Shinichi'
'Kagi, Hiroyuki'
_publ_section_title
;
 Crystal structure of a high-pressure phase of magnesium chloride
 hexahydrate determined by in-situ 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/[σ²(Fo²)+(0.2000P)²+0.0500P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_iucr_refine_instructions_details
;
    shelx.res created by SHELXL-2014/7
TITL Mg Cl2 O6
CELL 0.7107 5.7639 5.9218 5.9806 84.6838 86.7200 70.9920
ZERR 1 0.0014 0.0002 0.0012 0.0425 0.0598 0.0417
LATT    1
SFAC Mg CL O H
UNIT 1.000000 2.000000 6.000000 12.0
L.S. 5
LIST 4
BOND $H
ACTA
OMIT -1 2 5
OMIT -1 3 2
OMIT 0 -4 3
OMIT -4 -4 4
OMIT -1 -4 2
OMIT 1 -1 4
OMIT -2 -3 2
OMIT 2 -1 5
OMIT 2 0 4
OMIT -1 -1 6
OMIT 3 3 1
OMIT 4 4 4
OMIT 2 2 0
OMIT 1 0 3
OMIT 0 2 2
OMIT 1 -5 3
OMIT 1 -6 1
OMIT 0 5 0
OMIT 0 1 7
OMIT 2 -2 5
OMIT 4 6 3
OMIT 0 -6 2
OMIT 0 -5 2
OMIT 2 0 5
OMIT 0 -1 2
OMIT -2 0 6
OMIT 3 1 5
OMIT -1 4 4
OMIT 0 0 2
OMIT 0 -2 2
OMIT -2 2 6
OMIT -2 2 5
OMIT 4 5 2
OMIT 1 -1 3
OMIT 1 -5 1
OMIT 0 4 0
OMIT 0 6 0
OMIT 3 1 6
OMIT 1 -4 3
OMIT 4 4 5
OMIT -1 0 5
OMIT -2 3 5
OMIT -2 -3 1
OMIT 2 2 5
OMIT 1 -6 2
OMIT 0 -1 4
OMIT -1 2 0
WGHT    0.200000    0.050000
FVAR       4.44942
MG    1    0.000000    0.000000    0.000000    10.50000    0.01761
CL    2    0.317493    0.316825    0.393894    11.00000    0.02540
O1    3    0.268812    0.153684    0.897080    11.00000    0.02973
O2    3    0.191362    0.689232    0.844128    11.00000    0.03130
O3    3    0.178422    0.862844    0.288364    11.00000    0.03329
HKLF 4
REM  Mg Cl2 O6
REM R1 =  0.0620 for     240 Fo > 4sig(Fo)  and  0.0620 for all     240 data
REM     18 parameters refined using      0 restraints
END
WGHT      0.1148      0.2652
REM Highest difference peak  0.294,  deepest hole -0.361,  1-sigma level  0.076
Q1    1   0.1271  0.3934  0.4130  11.00000  0.05    0.29
Q2    1   0.2891  0.8024  0.2472  11.00000  0.05    0.27
Q3    1   0.0443  0.9441  0.3259  11.00000  0.05    0.25
Q4    1   0.0718  0.2620  0.8863  11.00000  0.05    0.25
Q5    1   0.1108  0.6163  0.6748  11.00000  0.05    0.25
Q6    1   0.3278  0.9161  0.1619  11.00000  0.05    0.23
Q7    1   0.3845  0.4051  0.5662  11.00000  0.05    0.22
Q8    1   0.2940  0.2434  0.1873  11.00000  0.05    0.22
Q9    1   0.2456  0.5159  0.4080  11.00000  0.05    0.22
Q10   1   0.5000  0.5000  0.5000  10.50000  0.05    0.21
Q11   1   0.4597  0.5339  0.4598  11.00000  0.05    0.21
Q12   1   0.2255  0.6786  0.9291  11.00000  0.05    0.20
Q13   1   0.0510  0.4628  0.8313  11.00000  0.05    0.19
Q14   1   0.4463  0.0823  0.7282  11.00000  0.05    0.18
Q15   1   0.3901  0.0619  1.0167  11.00000  0.05    0.18
Q16   1   0.1047  0.4233  0.9230  11.00000  0.05    0.18
Q17   1  -0.0613  0.6373  0.7846  11.00000  0.05    0.18
Q18   1   0.1380  0.5833  0.2253  11.00000  0.05    0.18
Q19   1   0.2259  0.7449  0.7396  11.00000  0.05    0.17
Q20   1  -0.1151  0.8481  0.8275  11.00000  0.05    0.17
;
_cod_data_source_file            lg3249sup1.cif
_cod_data_source_block           MgCl2_6H2OII
_cod_database_code               2021822
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mg Mg1 0 0 0 0.0176(10) Uiso d 1
Cl Cl1 0.3175(4) 0.3168(2) 0.39389(18) 0.0254(9) Uiso d 1
O O1 0.2688(13) 0.1537(7) 0.8971(6) 0.0297(11) Uiso d 1
O O2 0.1914(13) 0.6892(8) 0.8441(7) 0.0313(12) Uiso d 1
O O3 0.1784(13) 0.8628(8) 0.2884(7) 0.0333(12) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Mg O3 2_565 1_545 180.0(3)
O3 Mg O1 2_565 1_554 89.9(2)
O3 Mg O1 1_545 1_554 90.1(2)
O3 Mg O1 2_565 2_556 90.1(2)
O3 Mg O1 1_545 2_556 89.9(2)
O1 Mg O1 1_554 2_556 180.00(18)
O3 Mg O2 2_565 1_544 89.2(2)
O3 Mg O2 1_545 1_544 90.8(2)
O1 Mg O2 1_554 1_544 91.2(2)
O1 Mg O2 2_556 1_544 88.8(2)
O3 Mg O2 2_565 2_566 90.8(2)
O3 Mg O2 1_545 2_566 89.2(2)
O1 Mg O2 1_554 2_566 88.8(2)
O1 Mg O2 2_556 2_566 91.2(2)
O2 Mg O2 1_544 2_566 180.0(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mg O3 2_565 2.023(6)
Mg O3 1_545 2.023(6)
Mg O1 1_554 2.077(5)
Mg O1 2_556 2.077(5)
Mg O2 1_544 2.086(5)
Mg O2 2_566 2.086(5)
O1 Mg 1_556 2.077(5)
O2 Mg 1_566 2.086(5)
O3 Mg 1_565 2.023(6)

_cod_database_fobs_code 2021822
