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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/27/2102790.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_2102790
loop_
_publ_author_name
'Sugimoto, Kunihisa'
'E. Dinnebier, Robert'
'Jonathan C. Hanson'
_publ_contact_author_address
;
Max-Planck-Institute for Solid State Research,
Heisenbergstrasse 1, D-70569 Stuttgart, Germany
;
_publ_contact_author_email       'r.dinnebier@fkf.mpg.de '
_publ_contact_author_fax         '+49 (0)711 689 1502'
_publ_contact_author_name        'Robert E. Dinnebier'
_publ_contact_author_phone       '+49 (0)711 689 1503'
_publ_section_title
;
Crystal structures of dehydration products of Bischofite,
MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data
;
_journal_coeditor_code           KD5011
_journal_date_accepted           2007-01-17
_journal_date_recd_electronic    2006-11-02
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              235
_journal_page_last               242
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107002558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     '(Mg Cl2) (H2 O)2'
_chemical_formula_sum            'Cl2 H4 Mg O2'
_chemical_formula_weight         131.24
_chemical_name_common            'Magnesium chloride hydrate'
_chemical_name_systematic        'Magnesium chloride dihydrate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.580(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.4279(4)
_cell_length_b                   8.5736(4)
_cell_length_c                   3.65065(16)
_cell_volume                     229.89(2)
_database_code_amcsd             0009950
_diffrn_ambient_temperature      396.0
_diffrn_measurement_device_type  'NSLS X7B diffractometer system'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.92187
_exptl_crystal_density_diffrn    1.896
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     10
_cod_data_source_file            kd5011.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Cl2 H4 Mg1 O2 '
_cod_database_code               2102790
_amcsd_formula_title             MgCl2*2H2O
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+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_thermal_displace_type
_atom_site_occupancy
Mg MG1 0.0 0.0 0.0 0.0329(13) Uiso 1.0
Cl CL1 0.23723(18) 0.0 0.5588(4) 0.0393(9) Uiso 1.0
O O1 0.0 0.2342(4) 0.0 0.0310(11) Uiso 1.0
H H1 0.10575(5) 0.3038(4) 0.023(6) 0.0312(14) Uiso 1.0
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
_geom_angle_publ_flag
CL1 MG1 CL1 1_554 1_555 92.64(4) n
CL1 MG1 CL1 1_554 2_555 87.36(4) n
CL1 MG1 CL1 1_554 2_556 180.0 n
CL1 MG1 O1 1_554 1_555 90.0 n
CL1 MG1 O1 1_554 -1_555 90.0 n
CL1 MG1 CL1 1_555 2_555 179.9802 n
CL1 MG1 CL1 1_555 2_556 87.36(4) n
CL1 MG1 O1 1_555 1_555 90.0 n
CL1 MG1 O1 1_555 -1_555 90.0 n
CL1 MG1 CL1 2_555 2_556 92.64(4) n
CL1 MG1 O1 2_555 1_555 90.0 n
CL1 MG1 O1 2_555 -1_555 90.0 n
CL1 MG1 O1 2_556 1_555 90.0 n
CL1 MG1 O1 2_556 -1_555 90.0 n
O1 MG1 O1 1_555 -1_555 180.0 n
MG1 CL1 MG1 1_555 1_556 92.64(4) n
MG1 O1 H1 1_555 1_555 127.50(12) n
MG1 O1 H1 1_555 2_555 127.50(12) n
H1 O1 H1 1_555 2_555 105.0(2) n
O1 H1 H1 1_555 2_555 37.50(12) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
MG1 CL1 1_554 2.5586(16) n
MG1 CL1 1_555 2.4887(14) n
MG1 CL1 2_555 2.4887(14) n
MG1 CL1 2_556 2.5586(16) n
MG1 O1 1_555 2.008(3) n
MG1 O1 -1_555 2.008(3) n
MG1 H1 1_555 2.718(3) n
MG1 H1 2_555 2.718(3) n
MG1 H1 -1_555 2.718(3) n
MG1 H1 -2_555 2.718(3) n
CL1 MG1 1_555 2.4887(14) n
CL1 MG1 1_556 2.5586(16) n
CL1 H1 102_546 2.448(12) n
CL1 H1 -101_446 2.448(12) n
O1 MG1 1_555 2.008(3) n
O1 H1 1_555 0.980(4) n
O1 H1 2_555 0.980(4) n
H1 MG1 1_555 2.718(3) n
H1 CL1 102_556 2.448(12) n
H1 O1 1_555 0.980(4) n
H1 H1 2_555 1.555(3) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009950
