#------------------------------------------------------------------------------ #$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101194.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_2101194 loop_ _publ_author_name 'Darovsky, A.' 'Keserashvili, V.' 'Harlow, R.' 'Mutikainen, I.' _publ_section_title ; Structure of oxidized forms of neodymium and praseodymium (bis)phthalocyanines ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 582 _journal_page_last 588 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C64 H32 N16 Nd' _chemical_formula_weight 1169 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4a 2b' _symmetry_space_group_name_H-M 'P 4/n n c {origin @ -1 @ n n (n,c)}' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 19.544(2) _cell_length_b 19.544(2) _cell_length_c 6.5140(10) _cell_volume 2488 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.107 _exptl_crystal_density_diffrn 1.561 _[local]_cod_data_source_file cr0455.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd1 .25 .25 .25 Nd2 .25 .25 .75 N1 .0938(2) .1755(2) .0036(9) N2 .1548(2) .2837(2) .0134(7) C1 .0975(2) .2444(4) .0040(8) C2 .0366(2) .2877(2) -.0041(9) C3 -.0331(3) .2734(4) -.012(2) C4 -.0766(3) .3289(4) -.0150(10) C5 .1046(4) -.0534(3) -.018(2) C6 .0905(3) .0162(3) -.0160(10) C7 .1456(3) .0606(2) -.0070(10) C8 .1492(3) .1354(3) .0028(9)