Structure determination of Mg~3~(OH)~5~Cl·4H~2~O (F5 phase) from laboratory powder diffraction data and its impact on the analysis of problematic magnesia floors
Sugimoto, Kunihisa; E. Dinnebier, Robert; Schlecht, Thomas; Acta Crystallographica Section B 63 (2007) 805–811; doi:10.1107/S0108768107046654

data_2103035
_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
;
 Structure determination of Mg~3~(OH)~5~Cl&#x00B7;4H~2~O (F5 phase)
 from laboratory powder diffraction data and its impact on the analysis
 of problematic magnesia floors
;
_journal_coeditor_code           KD5015
_journal_date_accepted           2007-09-22
_journal_date_recd_electronic    2007-05-07
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              805
_journal_page_last               811
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107046654
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     '(Mg3 (O H)5 (H2 O)3 Cl) H2 O'
_chemical_formula_sum            'Cl H13 Mg3 O9'
_chemical_formula_weight         265.46
_chemical_name_common            'Magnesium oxychloride'
_chemical_name_systematic
'Trimagnesium pentahydroxide triaqua chloride monohydrate'
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.986(6)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.6412(5)
_cell_length_b                   3.1506(2)
_cell_length_c                   8.3035(5)
_cell_measurement_temperature    295
_cell_volume                     230.44(3)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 advance diffractmeter'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.913
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     16
_cod_data_source_file            kd5015.cif
_cod_data_source_block           Mg3OH5Cl-4H20
_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 (19
times).

'_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 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (19
times).

'_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 (48 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'p 2/m'
_cod_original_formula_sum        'Cl1 H13 Mg3 O9 '
_cod_database_code               2103035