#------------------------------------------------------------------------------ #$Date: 2012-02-06 07:05:00 +0000 (Mon, 06 Feb 2012) $ #$Revision: 32119 $ #$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' 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 , URL: http://pubs.acs.org/doi/suppl/10.1021/jp108237x). Saulius Gra\