data_2008228
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  349
_journal_page_last  351
_publ_section_title
;
A monohelical cobalt(II) complex of a quinquepyridine ligand
;
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
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z+1/2'
  '-x,-y,-z'
  'x,-y,z+1/2'
_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_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
  Co1 1/2 0.231000(10)
  1/4 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 1/2 0.0461(4) 1/4 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 1/2 -0.1893(6) 1/4 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 1/2 -0.2718 1/4 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