#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008810.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_2008810
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1267
_journal_page_last  1270
_publ_section_title
;
Tetrakis(methylamine)(oxalato-O^1^,O^2^)cobalt(III) perchlorate and tetrakis
(ethylamine)(oxalato-O^1^,O^2^)cobalt(III) perchlorate hydrate
;
loop_
_publ_author_name
  'Kitamura, Yoichi'
  'Azuma, Nagao'
  'Matsuda, Taro'
  'Tanabe, Yoichi'
_chemical_name_common  'Tetrakis(methylamine)oxalatocobalt(III)'
_chemical_formula_moiety  '[Co(C2 O4 )(CH5 N )4 , ClO4 '
_chemical_formula_sum  'C6 H20 Cl1 Co1 N4 O8 '
_chemical_formula_structural  'C6 H20 Cl1 Co1 N4 O8'
_chemical_formula_analytical  'C6 H20 Cl1 Co1 N4 O8'
_chemical_formula_weight  370.63
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,1/2+z'
  '1/2-x,  +y,1/2+z'
  '1/2+x,  -y,  +z'
_cell_length_a  10.780(3)
_cell_length_b  11.004(3)
_cell_length_c  12.108(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1436.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.714
_diffrn_ambient_temperature  298.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
  Co 0.12990(10)
  0.19060(10)
  0.00000 0.0262(3) Uani . . 1.000
  Cl 0.6636(2) 0.4249(2) 0.1926(2) 0.0580(10)
  Uani . . 1.000
  O1 -0.0208(3) 0.1082(3) -0.0365(3) 0.0280(10)
  Uani . . 1.000
  O2 -0.1110(4) 0.0219(4) -0.1815(4) 0.042(2) Uani . . 1.000
  O3 0.1650(4) 0.1858(4) -0.1518(3) 0.029(2) Uani . . 1.000
  O4 0.0943(4) 0.0994(4) -0.3069(3) 0.042(2) Uani . . 1.000
  O5 0.6448(9) 0.5469(5) 0.2105(6) 0.116(5) Uani . . 1.000
  O6 0.7571(9) 0.4150(9) 0.1156(7) 0.160(8) Uani . . 1.000
  O7 0.6908(7) 0.3706(6) 0.2941(6) 0.112(5) Uani . . 1.000
  O8 0.5559(9) 0.3762(9) 0.1516(8) 0.175(8) Uani . . 1.000
  N1 0.0835(5) 0.1831(5) 0.1610(4) 0.039(2) Uani . . 1.000
  N2 0.2232(4) 0.0357(4) 0.0170(4) 0.031(2) Uani . . 1.000
  N3 0.2845(5) 0.2747(4) 0.0421(4) 0.037(2) Uani . . 1.000
  N4 0.0414(5) 0.3473(4) -0.0181(4) 0.039(2) Uani . . 1.000
  C1 -0.0268(5) 0.0795(5) -0.1394(4) 0.031(2) Uani . . 1.000
  C2 0.0866(5) 0.1236(5) -0.2079(4) 0.026(2) Uani . . 1.000
  C3 -0.0407(6) 0.2093(6) 0.1961(5) 0.046(3) Uani . . 1.000
  C4 0.1598(6) -0.0837(5) 0.0226(7) 0.047(4) Uani . . 1.000
  C5 0.3824(6) 0.2842(7) -0.0432(5) 0.049(3) Uani . . 1.000
  C6 0.0961(8) 0.4383(6) -0.0940(6) 0.062(5) Uani . . 1.000
  H1 0.10148 0.10283 0.18520 0.04632 Uiso . . 1.000
  H2 0.13608 0.23890 0.19836 0.04632 Uiso . . 1.000
  H3 -0.06195 0.28983 0.17506 0.05502 Uiso . . 1.000
  H4 -0.09643 0.15368 0.16227 0.05502 Uiso . . 1.000
  H5 -0.04610 0.20172 0.27408 0.05502 Uiso . . 1.000
  H6 0.27842 0.03131 -0.04408 0.03697 Uiso . . 1.000
  H7 0.26959 0.04309 0.08335 0.03697 Uiso . . 1.000
  H8 0.10434 -0.08444 0.08357 0.05690 Uiso . . 1.000
  H9 0.11465 -0.09696 -0.04372 0.05690 Uiso . . 1.000
  H10 0.21971 -0.14625 0.03151 0.05690 Uiso . . 1.000
  H11 0.26302 0.35498 0.06374 0.04406 Uiso . . 1.000
  H12 0.31884 0.23256 0.10332 0.04406 Uiso . . 1.000
  H13 0.40745 0.20502 -0.06519 0.05822 Uiso . . 1.000
  H14 0.35095 0.32689 -0.10542 0.05822 Uiso . . 1.000
  H15 0.45162 0.32673 -0.01386 0.05822 Uiso . . 1.000
  H16 -0.03957 0.32936 -0.04432 0.04679 Uiso . . 1.000
  H17 0.03598 0.38388 0.05282 0.04679 Uiso . . 1.000
  H18 0.17694 0.45928 -0.06918 0.07381 Uiso . . 1.000
  H19 0.10109 0.40500 -0.16625 0.07381 Uiso . . 1.000
  H20 0.04543 0.50887 -0.09519 0.07381 Uiso . . 1.000
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
  Co 0.0288(3) 0.0288(3) 0.0208(3) 0.0022(3) -0.0024(4) -0.0010(4)
  Cl 0.0790(10)
  0.0440(10)
  0.0500(10)
  0.0080(10)
  -0.0100(10)
  0.0016(9)
  O1 0.0240(10)
  0.036(2) 0.0230(10)
  -0.0020(10)
  0.0030(10)
  -0.0030(10)
  O2 0.039(2) 0.050(2) 0.036(2) -0.016(2) -0.0020(10)
  -0.009(2)
  O3 0.0300(10)
  0.031(2) 0.0260(10)
  -0.0050(10)
  0.0000(10)
  0.0040(10)
  O4 0.043(2) 0.061(2) 0.0220(10)
  -0.007(2) 0.0060(10)
  -0.002(2)
  O5 0.225(9) 0.041(3) 0.083(5) 0.019(4) 0.011(5) 0.003(3)
  O6 0.153(7) 0.210(10)
  0.113(7) 0.117(7) 0.055(6) 0.056(6)
  O7 0.139(7) 0.105(5) 0.092(5) 0.014(4) -0.018(4) 0.051(4)
  O8 0.185(8) 0.240(10)
  0.099(6) -0.120(8) -0.053(6) -0.012(7)
  N1 0.040(2) 0.052(3) 0.024(2) 0.011(2) 0.001(2) -0.001(2)
  N2 0.034(2) 0.033(2) 0.025(2) 0.0010(10)
  0.001(2) 0.000(2)
  N3 0.042(2) 0.037(2) 0.030(2) -0.003(2) -0.009(2) -0.001(2)
  N4 0.044(2) 0.036(2) 0.037(3) 0.007(2) -0.006(2) 0.000(2)
  C1 0.035(3) 0.031(3) 0.025(2) 0.003(2) 0.002(2) 0.001(2)
  C2 0.027(2) 0.026(2) 0.025(2) 0.005(2) 0.001(2) 0.002(2)
  C3 0.051(3) 0.052(4) 0.034(3) 0.004(3) 0.006(3) 0.003(3)
  C4 0.046(3) 0.033(3) 0.063(5) -0.005(2) 0.009(3) 0.006(3)
  C5 0.037(3) 0.061(4) 0.048(3) -0.016(3) -0.003(2) 0.005(3)
  C6 0.094(6) 0.043(4) 0.048(4) 0.014(4) -0.001(4) 0.006(3)
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 O1 . . 1.912(4) yes
  Co O3 . . 1.877(4) yes
  Co N1 . . 2.015(5) yes
  Co N2 . . 1.990(4) yes
  Co N3 . . 1.973(5) yes
  Co N4 . . 1.983(5) yes
  Cl O5 . . 1.375(6) no
  Cl O6 . . 1.377(8) no
  Cl O7 . . 1.399(7) no
  Cl O8 . . 1.371(8) no
  O1 C1 . . 1.287(6) yes
  O2 C1 . . 1.220(7) yes
  O3 C2 . . 1.282(6) yes
  O4 C2 . . 1.230(7) yes
  N1 C3 . . 1.435(8) yes
  N2 C4 . . 1.483(7) yes
  N3 C5 . . 1.480(8) yes
  N4 C6 . . 1.481(9) yes
  C1 C2 . . 1.555(7) yes
  N1 H1 . . 0.950 no
  N1 H2 . . 0.950 no
  N2 H6 . . 0.950 no
  N2 H7 . . 0.950 no
  N3 H11 . . 0.950 no
  N3 H12 . . 0.950 no
  N4 H16 . . 0.950 no
  N4 H17 . . 0.950 no
  C3 H3 . . 0.950 no
  C3 H4 . . 0.950 no
  C3 H5 . . 0.950 no
  C4 H8 . . 0.950 no
  C4 H9 . . 0.950 no
  C4 H10 . . 0.950 no
  C5 H13 . . 0.950 no
  C5 H14 . . 0.950 no
  C5 H15 . . 0.950 no
  C6 H18 . . 0.950 no
  C6 H19 . . 0.950 no
  C6 H20 . . 0.950 no