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#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101195
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 Pr'
_chemical_formula_weight         1166
_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                   20.066(7)
_cell_length_b                   20.066(7)
_cell_length_c                   6.463(2)
_cell_volume                     2602.3(15)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.00
_exptl_crystal_density_diffrn    1.488
_[local]_cod_data_source_file    cr0455.cif
_[local]_cod_data_source_block   cr0455b
_cod_original_cell_volume        2602
_cod_database_code               2101195
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pr1 .25 .25 .25
Pr2 .25 .25 .75
N1 .0958(3) .1802(3) .0020(10)
N2 .1564(3) .2846(3) .0130(10)
C1 .0999(3) .2473(5) .0050(10)
C2 .0415(4) .2912(4) -.0050(10)
C3 -.0264(5) .2777(6) -.003(2)
C4 -.0680(5) .3324(7) -.016(2)
C5 -.0432(5) .3977(6) -.020(2)
C6 .0246(5) .4111(5) -.013(2)
C7 .0659(4) .3567(4) -.0050(10)
C8 .1388(4) .3510(3) .0020(10)