#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010398.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_2010398
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  48
_journal_page_last  50
_publ_section_title
;
Chloro-N,N-bis(2-aminoethyl)-N'-(2-aminoethylidene)ethane-1,2-diamine
Cobalt(III) Perchlorate
;
_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
  'Giannos, M.'
  'Fallon, G.D.'
  'Spiccia, L.'
_chemical_formula_sum  'C8 H21 Cl3 Co N5 O8'
_chemical_formula_weight  480.6
_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  12.615(3)
_cell_length_b  11.408(2)
_cell_length_c  11.990(3)
_cell_angle_alpha  90.
_cell_angle_beta  98.780(10)
_cell_angle_gamma  90.
_cell_volume  1705.2(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.87
_exptl_crystal_density_meas  1.880(10)
_refine_ls_R_factor_obs  0.038
_refine_ls_wR_factor_obs  0.038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Co .28216(3) .03943(3) .31612(3) 0.02120(10)
  Cl(1) .43823(7) .12910(8) .38924(7) 0.0386(3)
  Cl(2) .26654(6) .47159(7) .22988(7) 0.0334(2)
  Cl(3) -.02847(7) .20454(8) .10086(7) 0.0369(2)
  C(1) .2486(3) -.1447(3) .1530(3) 0.0385(11)
  C(2) .1396(3) -.0915(3) .1589(3) 0.0405(12)
  C(3) .0691(3) .0035(3) .3113(3) 0.0323(10)
  C(4) .0931(3) .0835(3) .4097(3) 0.0395(12)
  C(5) .3956(3) -.0031(4) .1401(3) 0.0452(14)
  C(6) .3216(3) .0956(4) .0939(3) 0.0476(15)
  C(7) .4122(3) -.1529(3) .2943(3) 0.0388(11)
  C(8) .3545(5) -.1875(3) .3902(3) 0.0376(12)
  N(1) .3390(2) -.0734(2) .2179(2) 0.0290(8)
  N(2) .1475(2) -.0223(2) .2613(2) 0.0246(7)
  N(3) .1995(2) .1382(2) .4063(2) 0.0331(9)
  N(4) .2734(2) .1480(2) .1882(2) 0.0324(9)
  N(5) .3108(2) -.0793(2) .4364(2) 0.0294(8)
  O(1) .3235(2) .4060(2) .1538(2) 0.0497(10)
  O(2) .1896(3) .5447(3) .1646(3) 0.0720(13)
  O(3) .2140(3) .3923(3) .2948(3) 0.0723(14)
  O(4) .3387(3) .5424(3) .3033(3) 0.0897(14)
  O(5) -0.0937(2) .2930(2) .0432(2) 0.0485(9)
  O(6) .0597(2) .1806(3) .0407(3) 0.0584(11)
  O(7) .0141(3) .2425(3) .2125(2) 0.0701(12)
  O(8) -.0894(3) .1004(3) .1045(3) 0.0675(12)
  H(3A) .1903 .2100 .3751 ?
  H(3B) .2356 .1461 .4767 ?
  H(4A) .3086 .2145 .2108 ?
  H(4B) .2043 .1663 .1644 ?
  H(5A) .2498 -.0959 .4634 ?
  H(5B) .3587 -.0511 .4935 ?
  H(1A) .2502 -.2223 .1842 ?
  H(1B) .2596 -.1511 .0758 ?
  H(2A) .1192 -.0419 .0944 ?
  H(2B) .0862 -.1514 .1588 ?
  H(3C) -.0017 -.0263 .2863 ?
  H(4C) .0387 .1428 .4074 ?
  H(4D) .0951 .0397 .4784 ?
  H(5C) .4125 -.0516 .0798 ?
  H(5D) .4611 .0284 .1801 ?
  H(6A) .3605 .1542 .0593 ?
  H(6B) .2658 .0655 .0379 ?
  H(7A) .4775 -.1126 .3228 ?
  H(7B) .4295 -.2210 .2536 ?
  H(8A) .2968 -.2401 .3633 ?
  H(8B) .4026 -.2267 .4481 ?
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 Cl(1) . . 2.2725(9) yes
  Co N(1) . . 1.954(3) yes
  Co N(2) . . 1.863(2) yes
  Co N(3) . . 1.968(3) yes
  Co N(4) . . 1.962(3) yes
  Co N(5) . . 1.971(3) yes
  N(1) C(1) . . 1.516(4) yes
  N(1) C(5) . . 1.492(5) yes
  N(1) C(7) . . 1.502(4) yes
  C(1) C(2) . . 1.515(5) yes
  N(2) C(2) . . 1.450(5) yes
  N(2) C(3) . . 1.268(5) yes
  C(3) C(4) . . 1.486(5) yes
  N(3) C(4) . . 1.486(5) yes
  C(5) C(6) . . 1.512(6) yes
  N(4) C(6) . . 1.488(5) yes
  C(7) C(8) . . 1.505(6) yes
  N(5) C(8) . . 1.493(4) yes
  Cl(2) O(1) . . 1.452(3) yes
  Cl(2) O(2) . . 1.421(3) yes
  Cl(2) O(3) . . 1.422(4) yes
  Cl(2) O(4) . . 1.418(4) yes
  Cl(3) O(5) . . 1.414(3) yes
  Cl(3) O(6) . . 1.441(3) yes
  Cl(3) O(7) . . 1.431(3) yes
  Cl(3) O(8) . . 1.419(3) yes
_cod_database_code 2010398