#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010390.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_2010390
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  45
_journal_page_last  48
_publ_section_title
;
Low-Temperature Structures of [Py~2~H]^+^[Co(CO)~4~]^-^ (Py = pyridine) and
[(tmen)H]^+^[Co(CO)~4~]^-^ (tmen = tetramethylethylenediamine)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Brammer, L.'
  'Zhao, D.'
_chemical_formula_moiety  'C14 H11 Co1 N2 O4'
_chemical_formula_sum            'C14 H11 Co N2 O4'
_[local]_cod_chemical_formula_sum_orig 'C14 H11 Co1 N2 O4'
_chemical_formula_weight  330.2
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  7.079(3)
_cell_length_b  14.290(4)
_cell_length_c  14.828(5)
_cell_angle_alpha  90.
_cell_angle_beta  93.22(3)
_cell_angle_gamma  90.
_cell_volume  1497.7(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  128(5)
_exptl_crystal_density_diffrn  1.464
_refine_ls_R_factor_obs  0.0417
_refine_ls_wR_factor_obs  0.0440
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Co .12480(10)
  .24400(10)
  .20340(10)
  .0220(10)
  C(1) .0927(5) .1838(2) .3062(2) .0300(10)
  C(2) .3656(5) .2536(2) .1856(2) .0270(10)
  C(3) .0228(5) .3561(2) .2176(2) .0270(10)
  C(4) .0119(5) .1862(2) .1101(2) .0290(10)
  O(1) .0741(4) .1486(2) .3745(2) .0420(10)
  O(3) -.0420(4) .4284(2) .2279(2) .0360(10)
  O(2) .5267(4) .2607(2) .1731(2) .0440(10)
  O(4) -.0601(4) .1498(2) .0477(2) .0440(10)
  N(1) .4796(4) .6676(2) .5884(2) .0260(10)
  C(11) .3595(5) .6072(2) .6228(2) .0280(10)
  C(12) .4088(6) .5149(2) .6396(2) .0310(10)
  C(13) .5881(6) .4854(2) .6197(2) .0310(10)
  C(14) .7126(5) .5482(2) .5843(2) .0290(10)
  C(15) .6531(5) .6393(2) .5693(2) .0280(10)
  N(2) .3778(4) .8440(2) .5681(2) .0250(10)
  C(21) .2878(4) .8744(2) .4922(2) .0260(10)
  C(22) .2323(4) .9659(2) .4820(2) .0240(10)
  C(23) .2674(4) 1.0272(2) .5532(2) .0240(10)
  C(24) .3604(5) .9951(2) .6318(2) .0270(10)
  C(25) .4135(5) .9028(2) .6372(2) .0280(10)
  H(11) .225(5)  .631(2)  .640(2)  .029(9)
  H(12) .328(5)  .473(3)  .665(2)  .041(11)
  H(13) .629(5)  .421(2)  .630(2)  .040(10)
  H(14) .837(5)  .533(2)  .569(2)  .039(11)
  H(15) .733(5)  .691(3)  .543(2)  .042(11)
  H(1) .408(7)  .756(3)  .578(3)  .075(15)
  H(21) .263(4)  .8346(19) .4475(19) .016(7)
  H(22) .172(5)  .984(2)  .429(2)  .035(10)
  H(23) .224(5)  1.089(2)  .548(2)  .028(9)
  H(24) .384(5)  1.035(2)  .677(2)  .029(9)
  H(25) .476(5)  .878(2)  .689(2)  .028(9)
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
  Co C(1) . . 1.776(3) yes
  Co C(3) . . 1.775(3) yes
  C(1) O(1) . . 1.146(4) yes
  C(3) O(3) . . 1.144(4) yes
  N(1) C(11) . . 1.333(4) yes
  N(1) H(1) . . 1.37(4)  no
  C(11) H(11) . . 1.06(3)  no
  C(12) H(12) . . 0.93(4)  no
  C(13) H(13) . . 0.97(3)  no
  C(14) H(14) . . 0.95(4)  no
  H(1) N(2) . . 1.28(4)  no
  N(2) C(25) . . 1.338(4) yes
  C(21) H(21) . . 0.88(3)  no
  C(22) H(22) . . 0.91(3)  no
  C(23) H(23) . . 0.94(3)  no
  C(24) H(24) . . 0.89(3)  no
  Co C(2) . . 1.745(4) yes
  Co C(4) . . 1.764(3) yes
  C(2) O(2) . . 1.170(5) yes
  C(4) O(4) . . 1.155(4) yes
  N(1) C(15) . . 1.338(5) yes
  C(11) C(12) . . 1.383(5) yes
  C(12) C(13) . . 1.385(6) yes
  C(13) C(14) . . 1.382(5) yes
  C(14) C(15) . . 1.383(4) yes
  C(15) H(15) . . 1.02(4)  no
  N(2) C(21) . . 1.335(4) yes
  C(21) C(22) . . 1.371(4) yes
  C(22) C(23) . . 1.384(4) yes
  C(23) C(24) . . 1.383(4) yes
  C(24) C(25) . . 1.373(4) yes
  C(25) H(25) . . 0.93(3)  no
_cod_database_code 2010390