#------------------------------------------------------------------------------
#$Date: 2009-12-10 16:47:15 +0000 (Thu, 10 Dec 2009) $
#$Revision: 936 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008228.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_2008228
_journal_name_full               'Acta Crystallographica Section C'
_journal_year                    1999
_journal_volume                  55
_journal_page_first              349
_journal_page_last               351
_publ_section_title
;
A monohelical cobalt(II) complex of a quinquepyridine ligand
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_cif_authors_sg_Hall '-C 2yc'
loop_
_publ_author_name
'Fu, You-Jun'
'Gao, Zhang-Shou'
'Yang, Hao'
'Dai, Wenning'
'Wang, Defen'
'Hu, Hongwen'
'Tang, Wenxia'
'Zhang, Zeying'
'Mak, Thomas C.W.'
_chemical_formula_moiety         'C27 H21 Co N7 O6'
_chemical_formula_sum            'C27 H21 Co N7 O6'
_chemical_formula_iupac          '[Co (C27 H21 N5) (N O3)2]'
_chemical_formula_weight         598.4
_symmetry_cell_setting           monoclinic
_cell_length_a                   17.380(3)
_cell_length_b                   11.600(2)
_cell_length_c                   13.418(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.92(3)
_cell_angle_gamma                90
_cell_volume                     2527.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    292(2)
_exptl_crystal_density_diffrn    1.573
_refine_ls_R_factor_obs          0.054
_refine_ls_wR_factor_obs         0.061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co1 0.5 0.231000(10) 0.25 0.0364(3)
N1 0.4065(2) 0.3804(3) 0.1782(3) 0.0410(10)
N2 0.4156(2) 0.1769(3) 0.0991(3) 0.0400(10)
N3 0.5 0.0461(4) 0.25 0.0430(10)
C1 0.4347(3) 0.4906(4) 0.3438(4) 0.058(2)
C2 0.3952(3) 0.4784(4) 0.2255(4) 0.047(2)
C3 0.3461(3) 0.5683(4) 0.1661(5) 0.058(2)
C4 0.3078(3) 0.5561(4) 0.0582(5) 0.064(2)
C5 0.3153(3) 0.4540(4) 0.0099(7) 0.051(2)
C6 0.3650(3) 0.3680(4) 0.0723(3) 0.041(2)
C7 0.3722(3) 0.2544(4) 0.0269(3) 0.040(2)
C8 0.3357(3) 0.2248(5) -0.0813(4) 0.052(2)
C9 0.3440(3) 0.1147(5) -0.1117(4) 0.061(2)
C10 0.3853(3) 0.0338(4) -0.0364(4) 0.057(2)
C11 0.4190(3) 0.0672(4) 0.0684(4) 0.044(2)
C12 0.4616(3) -0.0108(4) 0.1591(4) 0.046(2)
C13 0.4610(3) -0.1304(4) 0.1560(5) 0.063(2)
C14 0.5 -0.1893(6) 0.25 0.076(4)
N4 0.6548(3) 0.2077(4) 0.1865(3) 0.052(2)
O1 0.5772(2) 0.2202(3) 0.1460(3) 0.0530(10)
O2 0.6996(3) 0.2646(4) 0.1542(4) 0.091(2)
O3 0.6839(2) 0.1334(3) 0.2573(3) 0.069(2)
H1A 0.4643 0.4209 0.3717 0.080
H1B 0.4727 0.5539 0.3573 0.080
H1C 0.3956 0.5051 0.3780 0.080
H3A 0.3410 0.6381 0.2016 0.080
H4A 0.2747 0.6198 0.0209 0.080
H5A 0.2887 0.4480 -0.0661 0.080
H8A 0.3031 0.2801 -0.1321 0.080
H9A 0.3302 0.0956 -0.1857 0.080
H10A 0.3831 -0.0467 -0.0539 0.080
H13A 0.4309 -0.1694 0.0906 0.080
H14A 0.5 -0.2718 0.25 0.080
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0414(5) 0.0309(4) 0.0345(4) 0 0.0104(4) 0
N1 0.045(2) 0.040(2) 0.043(2) 0.000(2) 0.022(2) 0.000(2)
N2 0.040(2) 0.038(2) 0.042(2) 0.001(2) 0.014(2) -0.003(2)
N3 0.045(3) 0.034(3) 0.049(3) 0 0.016(3) 0
C1 0.074(4) 0.050(3) 0.062(3) 0.002(3) 0.040(3) -0.010(3)
C2 0.048(3) 0.042(3) 0.059(3) 0.000(2) 0.030(2) 0.000(2)
C3 0.062(3) 0.039(3) 0.083(4) 0.009(2) 0.039(3) 0.006(3)
C4 0.062(4) 0.049(3) 0.081(4) 0.018(3) 0.026(3) 0.017(3)
C5 0.046(3) 0.056(3) 0.052(3) 0.010(2) 0.018(2) 0.016(2)
C6 0.039(2) 0.046(3) 0.043(3) 0.003(2) 0.019(2) 0.010(2)
C7 0.036(2) 0.046(3) 0.042(2) -0.002(2) 0.016(2) 0.001(2)
C8 0.049(3) 0.063(3) 0.041(2) -0.006(3) 0.011(2) -0.002(3)
C9 0.060(3) 0.072(4) 0.045(3) -0.007(3) 0.012(3) -0.013(3)
C10 0.057(3) 0.051(3) 0.060(3) -0.010(3) 0.019(3) -0.022(3)
C11 0.037(2) 0.042(3) 0.051(3) -0.005(2) 0.013(2) -0.008(2)
C12 0.042(3) 0.038(3) 0.056(2) 0.002(2) 0.016(2) -0.006(2)
C13 0.058(3) 0.038(3) 0.086(4) -0.004(2) 0.017(3) -0.014(3)
C14 0.074(6) 0.028(4) 0.121(8) 0 0.028(6) 0
N4 0.054(3) 0.050(3) 0.055(3) -0.001(2) 0.021(2) -0.016(2)
O1 0.049(2) 0.060(2) 0.048(2) -0.002(2) 0.015(2) -0.007(2)
O2 0.071(3) 0.086(3) 0.136(4) 0.001(2) 0.060(3) 0.022(3)
O3 0.060(2) 0.077(3) 0.060(2) 0.005(2) 0.011(2) -0.002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 2.336(3) yes
Co1 N2 . . 2.127(3) yes
Co1 N3 . . 2.144(5) yes
Co1 O1 . . 2.259(4) yes
N1 C2 . . 1.350(6) no
N1 C6 . . 1.352(5) no
N2 C7 . . 1.339(5) no
N2 C11 . . 1.346(6) no
N3 C12 . . 1.337(5) no
C1 C2 . . 1.495(7) no
C2 C3 . . 1.401(6) no
C3 C4 . . 1.367(8) no
C4 C5 . . 1.378(8) no
C5 C6 . . 1.388(6) no
C6 C7 . . 1.476(6) no
C7 C8 . . 1.404(6) no
C8 C9 . . 1.364(8) no
C9 C10 . . 1.377(7) no
C10 C11 . . 1.373(7) no
C11 C12 . . 1.485(6) no
C12 C13 . . 1.388(7) no
C13 C14 . . 1.380(7) no
N4 O1 . . 1.269(5) no
N4 O2 . . 1.212(7) no
N4 O3 . . 1.249(6) no