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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100746.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_2100746
loop_
_publ_author_name
'Reynolds, P. A.'
'Figgis, B. N.'
'Kucharski, E. S.'
'Mason, S. A.'
_publ_section_title
;
 Neutron diffraction at 115 K to 1.09 Å^{--^1} from cobalt
 phthalocyanine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1107/S0108768191009230
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C32 H16 Co N8'
_chemical_formula_weight         571.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.76(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.489(9)
_cell_length_b                   4.763(4)
_cell_length_c                   19.156(16)
_cell_volume                     1136.0(16)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7530(10)
_exptl_absorpt_coefficient_mu    0.0879
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_F_000             '46.05E-14 m'
_cod_data_source_file            al0479.cif
_cod_data_source_block           al0479a
_cod_original_cell_volume        1136(3)
_cod_original_formula_sum        'C32 H16 Co1 N8'
_cod_database_code               2100746
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .0 .0 .0
N(1) .25310(10) .0282(3) .16120(10)
N(2) .07320(10) .2194(3) .09730(10)
N(3) -.07130(10) .5227(3) .07860(10)
N(4) -.13130(10) .1968(3) -.03310(10)
C(1) .17910(10) .1968(4) .15810(10)
C(2) .20180(10) .3964(4) .22270(10)
C(3) .29370(10) .4526(4) .29710(10)
C(4) .28580(10) .6590(4) .34530(10)
C(5) .19020(10) .8051(4) .32030(10)
C(6) .09820(10) .7494(4) .24540(10)
C(7) .10640(10) .5414(4) .19760(10)
C(8) .02820(10) .4293(4) .11920(10)
C(9) -.14430(10) .4095(4) .00930(10)
C(10) -.25530(10) .5013(4) -.03250(10)
C(11) -.30770(10) .7034(4) -.01320(10)
C(12) -.4176(2) .7355(5) -.06650(10)
C(13) -.4721(2) .5718(5) -.13690(10)
C(14) -.41880(10) .3696(4) -.15610(10)
C(15) -.30920(10) .3390(4) -.10250(10)
C(16) -.22970(10) .1511(4) -.10220(10)
H(1) .3679(4) .3390(12) .3168(3)
H(2) .3557(4) .7092(14) .4047(3)
H(3) .1870(4) .9618(12) .3590(3)
H(4) .0238(4) .8584(12) .2254(3)
H(5) -.2644(4) .8298(12) .0412(3)
H(6) -.4615(13) .8879(13) -.0542(3)
H(7) -.5584(3) .6018(11) -.1780(3)
H(8) -.4616(4) .2439(12) -.2109(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N(2) 1.916(2)
N(2) C(1) 1.376(2)
N(4) C(16) 1.380(2)
N(1) C(1) 1.316(3)
N(1) C(16) 1.314(2)
C(1) C(2) 1.458(3)
C(15) C(16) 1.457(3)
C(2) C(7) 1.392(3)
C(10) C(15) 1.390(2)
C(2) C(3) 1.391(2)
C(14) C(15) 1.389(2)
C(3) C(4) 1.392(3)
C(13) C(14) 1.396(3)
C(4) C(5) 1.398(3)
C(12) C(13) 1.400(3)
C(3) H(1) 1.085(6)
C(14) H(8) 1.08(5)
C(4) H(2) 1.094(4)
C(13) H(7) 1.094(4)
Co N(4) 1.9150(10)
N(2) C(8) 1.371(3)
N(4) C(9) 1.371(3)
N(3) C(8) 1.317(2)
N(3) C(9) 1.316(2)
C(7) C(8) 1.443(2)
C(9) C(10) 1.450(2)
C(6) C(7) 1.395(3)
C(10) C(11) 1.388(3)
C(5) C(6) 1.396(2)
C(11) C(12) 1.392(3)
C(6) H(4) 1.076(6)
C(11) H(5) 1.084(5)
C(5) H(3) 1.070(6)
C(12) H(6) 1.068(7)
