#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:40 +0100 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/31/68/4316888.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316888
loop_
_publ_author_name
'Robert E. Dinnebier'
'Daniela Freyer'
'Sebastian Bette'
'Melanie Oestreich'
_publ_contact_author
;
      Dinnebier, Robert
      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         '+49 711 689 1139'
_publ_contact_author_phone       '+49 711 689 1503'
_publ_section_title
;
 9Mg(OH)2.MgCl2.4H2O, a High Temperature Phase of the Magnesia Binder
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9770
_journal_page_last               9776
_journal_paper_doi               10.1021/ic1004566
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Cl2 H26 Mg10 O22'
_chemical_formula_weight         692.192
_chemical_name_common            'F9; 9-1-4; 9Mg(OH)2 1MgCl2 4H2O'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 97.7533(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.28316(32)
_cell_length_b                   3.135010(42)
_cell_length_c                   8.13157(17)
_cell_measurement_temperature    293
_cell_volume                     562.862(16)
_diffrn_ambient_temperature      293
_diffrn_detector
; 
 Lynx-Eye 
;
_diffrn_radiation_monochromator
'Johannson Ge(111) primary beam monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           laboratory
_diffrn_radiation_wavelength     1.54059
_diffrn_source_type              Cu-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'Bruker d8 Advance, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_meas_2theta_range_inc        0.009
_pd_meas_2theta_range_max        125.0
_pd_meas_2theta_range_min        6.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        125.0
_pd_proc_2theta_range_min        6.0
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0289
_pd_proc_ls_prof_wR_expected     0.0176
_pd_proc_ls_prof_wR_factor       0.0370
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     51
_refine_ls_R_Fsqd_factor         0.0244
_cod_data_source_file            ic1004566_si_001.cif
_cod_data_source_block           F9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316888
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mg1 Mg 4 0.57416(13) 0.5 0.29408(26) 1 1.421(43)
MG2 Mg 4 0.31016(13) 0 0.72658(37) 1 1.421(43)
MG3 Mg 2 0.5 0 0 1 1.421(43)
O4 O 4 0.84241(15) 0 0.09551(49) 1 0.842(45)
O5 O 4 0.21870(20) 0 0.62434(53) 1 0.842(45)
O6 O 4 0.51856(15) 0.5 0.83697(39) 1 0.842(45)
O7 O 4 0.59386(16) 0 0.13000(42) 1 0.842(45)
O8 O 4 0.94820(16) 0.5 0.04058(51) 1 0.842(45)
Cl9 Cl 4 0.35245(16) 0 0.23228(42) 0.5425(26) 2.50(12)
O10 O 4 0.66101(28) 0.5 0.75827(87) 0.5915(45) 2.50(12)
