#------------------------------------------------------------------------------
#$Date: 2018-08-07 14:37:20 +0200 (mar 07 de ago de 2018) $
#$Revision: 209441 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/08/1010836.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
loop_
_publ_author_name
'Blum, H'
_publ_section_title
;
Die Kristallstruktur des wasserfreien Magnesiumjodids und Calciumjodids.
;
_journal_coden_ASTM              ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first              298
_journal_page_last               304
_journal_volume                  22
_journal_year                    1933
_chemical_formula_structural     'Ca I2'
_chemical_formula_sum            'Ca I2'
_chemical_name_systematic        'Calcium iodide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.48(2)
_cell_length_b                   4.48(2)
_cell_length_c                   6.96(3)
_cell_volume                     121.0
_exptl_crystal_density_meas      3.96
_cod_depositor_comments
;
 Adding the _citation_author_ordinal data item.

 Antanas Vaitkus,
 2018-08-07

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

;
_cod_database_code               1010836
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
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
loop_
_citation_author_citation_id
_citation_author_ordinal
_citation_author_name
1 1 'Cory M. Widdifield'
1 2 'David L. Bryce'
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
_cod_citation_special_details
1 yes
;Solid-State ¹²⁷I 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 Gražulis
2012.02.06
;
