#------------------------------------------------------------------------------
#$Date: 2012-02-08 13:26:14 +0000 (Wed, 08 Feb 2012) $
#$Revision: 32122 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010836.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_1010836
_chemical_name_systematic          'Calcium iodide'
_chemical_formula_structural       'Ca I2'
_chemical_formula_sum              'Ca I2'
_publ_section_title
;
Die Kristallstruktur des wasserfreien Magnesiumjodids und Calciumjodids.
;
loop_
_publ_author_name                  'Blum, H'
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_coden_ASTM                ZPCBAL
_journal_volume                    22
_journal_year                      1933
_journal_page_first                298
_journal_page_last                 304
_cell_length_a                     4.48(2)
_cell_length_b                     4.48(2)
_cell_length_c                     6.96(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       121.0
_cell_formula_units_Z              1
_exptl_crystal_density_meas        3.96
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
_cod_depositor_comments
;

Coordinates in this entry were found by Dr. Prof. Ren\'e Boer\'e and
send by e-mail:

> From: "Boere, Rene" <boere@??????.ca>
> To:   "Saulius Gra\<zulis" <grazulis@??????.lt>
> Date: 2012-02-06 00:04
>
> ... We too do not have the Blum article but I have requested the
> library to get me a copy.  I have edited your CIF file to give a
> structure which is very close to octahedral (linear for all I-Ca-I
> trans links, close to but not exact 90 deg I-Ca-I cis links.) If
> Blum reports any different from this I will let you know once I
> receive the article.  I obtained these coordinates from the
> supporting information to a paper:
> http://0-pubs.acs.org.darius.uleth.ca/doi/suppl/10.1021/jp108237x/suppl_file/jp108237x_si_001.pdf
> 
> The paper is: Cory M. Widdifield and David L. Bryce, J. Phys. Chem. A,
> 2010, 114 (40), pp 10810--10823. These authors cite Blum as the source
> of the structural data. There does not seem to have been a
> redetermination undertaken since 1933.
> 
> With best regards,
> Ren\'e Boer\'e

Saulius Gra\<zulis
2012-02-06

;
loop_
_citation_id
_citation_coordinate_linkage
_citation_title
_citation_country
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_[local]_cod_citation_special_details
1 
yes 
;Solid-State ^127^I NMR and GIPAW DFT Study of Metal Iodides and Their
Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced
Effects
;
USA
'J. Phys. Chem. A'
2010
114
40
10810
10823
;

Coordinates in this COD entry are presented as published in the
supplementary data of Cory M. Widdifield and David L. Bryce,
J. Phys. Chem. A, 2010, 114 (40), pp 10810--10823 (DOI:
10.1021/jp108237x , paper URL:
http://pubs.acs.org/doi/abs/10.1021/jp108237x , supplementary material
URL: http://pubs.acs.org/doi/suppl/10.1021/jp108237x).

Saulius Gra\<zulis
2012.02.06
;

loop_
_citation_author_citation_id
_citation_author_name
1 'Cory M. Widdifield'
1 'David L. Bryce'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca  0.0 0.0 0.0
I 0.33333 0.666667 0.25000
_cod_database_code 1010836