#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008811.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_2008811
_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
;
_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
  'Kitamura, Yoichi'
  'Azuma, Nagao'
  'Matsuda, Taro'
  'Tanabe, Yoichi'
_chemical_name_common
;
Tetrakis(ethylamine)oxalatocobalt(III)
;
_chemical_formula_moiety  '[Co(C2 O4 )(C2 H7 N)4 ], ClO4 ,H2 O '
_chemical_formula_sum            'C10 H30 Cl Co N4 O9'
_[local]_cod_chemical_formula_sum_orig 'C10 H30 Cl1 Co1 N4 O9 '
_chemical_formula_structural  'C10 H30 C11 Co1 N4 O9'
_chemical_formula_analytical  'C10 H30 Cl1 Co1 N4 O9'
_chemical_formula_weight  444.75
_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  10.128(3)
_cell_length_b  13.538(3)
_cell_length_c  14.994(3)
_cell_angle_alpha  90
_cell_angle_beta  103.230(10)
_cell_angle_gamma  90
_cell_volume  2001.4(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.476
_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 0.346480(10)
  0.160230(10)
  0.229460(10)
  0.0310(2) Uani . . 1.000
  Cl 0.97110(10)
  0.40060(10)
  0.31970(10)
  0.0558(5) Uani . . 1.000
  O1 0.3998(2) 0.25170(10)
  0.14670(10)
  0.0400(10)
  Uani . . 1.000
  O2 0.4821(2) 0.4043(2) 0.1467(2) 0.0560(10)
  Uani . . 1.000
  O3 0.3751(2) 0.26760(10)
  0.31460(10)
  0.0390(10)
  Uani . . 1.000
  O4 0.4469(2) 0.4236(2) 0.3240(2) 0.0580(10)
  Uani . . 1.000
  O5 0.8350(10)
  0.3828(9) 0.2684(7) 0.072(4) Uani . . 0.690
  O6 1.0603(7) 0.3998(7) 0.2568(5) 0.110(5) Uani . . 0.690
  O7 1.0210(10)
  0.3272(7) 0.3824(7) 0.146(6) Uani . . 0.690
  O8 0.9759(5) 0.4960(4) 0.3546(7) 0.080(3) Uani . . 0.690
  O5P 1.0010(10)
  0.4770(10)
  0.2700(10)
  0.170(10)
  Uani . . 0.310
  O6P 0.9720(10)
  0.4450(10)
  0.4100(10)
  0.100(10)
  Uani . . 0.310
  O7P 1.057(2) 0.3310(10)
  0.3360(10)
  0.130(10)
  Uani . . 0.310
  O8P 0.844(3) 0.362(2) 0.289(2) 0.140(10)
  Uani . . 0.310
  O9 0.5389(4) 0.3336(3) -0.0218(2) 0.116(2) Uani . . 1.000
  N1 0.1543(2) 0.2007(2) 0.1880(2) 0.0420(10)
  Uani . . 1.000
  N2 0.3183(2) 0.0521(2) 0.1403(2) 0.0390(10)
  Uani . . 1.000
  N3 0.5375(2) 0.1189(2) 0.2792(2) 0.0430(10)
  Uani . . 1.000
  N4 0.3000(3) 0.0722(2) 0.3232(2) 0.0420(10)
  Uani . . 1.000
  C1 0.4361(3) 0.3356(2) 0.1834(2) 0.0390(10)
  Uani . . 1.000
  C2 0.4184(3) 0.3458(2) 0.2824(2) 0.0390(10)
  Uani . . 1.000
  C3 0.1004(4) 0.2491(4) 0.1007(3) 0.092(3) Uani . . 1.000
  C4 -0.0509(4) 0.2572(3) 0.0751(3) 0.085(2) Uani . . 1.000
  C5 0.3345(4) 0.0676(2) 0.0458(2) 0.0530(10)
  Uani . . 1.000
  C6 0.2979(4) -0.0241(3) -0.0121(2) 0.061(2) Uani . . 1.000
  C7 0.6515(3) 0.1631(3) 0.2509(3) 0.065(2) Uani . . 1.000
  C8 0.7854(4) 0.1169(3) 0.2990(3) 0.079(2) Uani . . 1.000
  C9 0.2034(5) 0.1010(3) 0.3774(3) 0.084(2) Uani . . 1.000
  C10 0.1936(4) 0.0317(3) 0.4522(3) 0.077(2) Uani . . 1.000
  H1 0.10234 0.14220 0.18749 0.04980 Uiso . . 1.000
  H2 0.13719 0.24440 0.23368 0.04980 Uiso . . 1.000
  H3 0.13720 0.31392 0.10363 0.11038 Uiso . . 1.000
  H4 0.12862 0.21266 0.05422 0.11038 Uiso . . 1.000
  H5 -0.08124 0.29298 0.12119 0.10220 Uiso . . 1.000
  H6 -0.07804 0.29080 0.01826 0.10220 Uiso . . 1.000
  H7 -0.08963 0.19294 0.06974 0.10220 Uiso . . 1.000
  H8 0.38015 0.00140 0.16596 0.04648 Uiso . . 1.000
  H9 0.22803 0.02951 0.13512 0.04648 Uiso . . 1.000
  H10 0.27701 0.12025 0.01867 0.06340 Uiso . . 1.000
  H11 0.42618 0.08444 0.04783 0.06340 Uiso . . 1.000
  H12 0.20603 -0.04114 -0.01479 0.07347 Uiso . . 1.000
  H13 0.30936 -0.01180 -0.07221 0.07347 Uiso . . 1.000
  H14 0.35518 -0.07700 0.01445 0.07347 Uiso . . 1.000
  H15 0.54077 0.05041 0.26616 0.05124 Uiso . . 1.000
  H16 0.55410 0.12830 0.34359 0.05124 Uiso . . 1.000
  H17 0.63966 0.15444 0.18669 0.07785 Uiso . . 1.000
  H18 0.65399 0.23161 0.26479 0.07785 Uiso . . 1.000
  H19 0.78440 0.04841 0.28488 0.09503 Uiso . . 1.000
  H20 0.79825 0.12514 0.36333 0.09503 Uiso . . 1.000
  H21 0.85743 0.14809 0.27888 0.09503 Uiso . . 1.000
  H22 0.26542 0.01324 0.29212 0.04986 Uiso . . 1.000
  H23 0.38284 0.05838 0.36578 0.04986 Uiso . . 1.000
  H24 0.23001 0.16375 0.40397 0.10130 Uiso . . 1.000
  H25 0.11627 0.10614 0.33734 0.10130 Uiso . . 1.000
  H26 0.12689 0.05474 0.48263 0.09183 Uiso . . 1.000
  H27 0.16866 -0.03192 0.42722 0.09183 Uiso . . 1.000
  H28 0.27885 0.02784 0.49470 0.09183 Uiso . . 1.000
  H29 0.550(8) 0.362(6) 0.052(5) 0.310(10)
  Uiso . . 1.000
  H30 0.504(8) 0.260(5) -0.025(5) 0.260(10)
  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 0.0354(2) 0.0195(2) 0.0382(2) -0.0015(2) 0.0087(2) -0.0005(2)
  Cl 0.0523(5) 0.0453(5) 0.0686(6) 0.0121(4) 0.0113(4) -0.0008(4)
  O1 0.0510(10)
  0.0280(10)
  0.0400(10)
  -0.0090(10)
  0.0090(10)
  -0.0011(9)
  O2 0.0750(10)
  0.0340(10)
  0.0590(10)
  -0.0160(10)
  0.0170(10)
  0.0070(10)
  O3 0.0480(10)
  0.0240(10)
  0.0430(10)
  -0.0007(9) 0.0080(10)
  -0.0021(9)
  O4 0.0780(10)
  0.0300(10)
  0.0670(10)
  -0.0150(10)
  0.0190(10)
  -0.0140(10)
  O5 0.054(3) 0.053(5) 0.097(4) 0.005(3) -0.007(2) -0.006(3)
  O6 0.096(4) 0.124(6) 0.129(6) -0.016(4) 0.064(4) -0.051(5)
  O7 0.173(7) 0.107(6) 0.126(7) -0.006(5) -0.032(5) 0.075(6)
  O8 0.063(2) 0.053(3) 0.117(6) 0.011(2) 0.010(3) -0.034(3)
  O5P 0.140(10)
  0.18(2) 0.18(2) -0.040(10)
  0.020(10)
  0.13(2)
  O6P 0.073(7) 0.17(2) 0.080(10)
  0.014(9) 0.026(6) -0.060(10)
  O7P 0.140(10)
  0.110(10)
  0.100(10)
  0.120(10)
  -0.020(10)
  -0.020(10)
  O8P 0.060(10)
  0.050(10)
  0.30(3) -0.015(9) 0.020(10)
  -0.010(10)
  O9 0.157(3) 0.130(3) 0.063(2) -0.046(2) 0.029(2) -0.009(2)
  N1 0.0400(10)
  0.0350(10)
  0.0470(10)
  0.0030(10)
  0.0060(10)
  0.0000(10)
  N2 0.0420(10)
  0.0280(10)
  0.0490(10)
  -0.0060(10)
  0.0160(10)
  -0.0060(10)
  N3 0.0400(10)
  0.0280(10)
  0.0600(10)
  0.0000(10)
  0.0110(10)
  -0.0010(10)
  N4 0.0470(10)
  0.0310(10)
  0.0480(10)
  0.0010(10)
  0.0140(10)
  0.0050(10)
  C1 0.0410(10)
  0.0280(10)
  0.0480(10)
  -0.0030(10)
  0.0060(10)
  0.0000(10)
  C2 0.0400(10)
  0.0260(10)
  0.0480(10)
  0.0010(10)
  0.0050(10)
  0.0000(10)
  C3 0.074(2) 0.133(4) 0.069(2) 0.051(2) 0.016(2) 0.040(2)
  C4 0.072(2) 0.083(3) 0.083(3) 0.031(2) -0.019(2) -0.007(2)
  C5 0.069(2) 0.0440(10)
  0.048(2) -0.0010(10)
  0.0180(10)
  -0.0060(10)
  C6 0.069(2) 0.065(2) 0.050(2) -0.008(2) 0.0150(10)
  -0.0230(10)
  C7 0.0420(10)
  0.057(2) 0.098(3) -0.0010(10)
  0.020(2) 0.008(2)
  C8 0.040(2) 0.067(2) 0.127(3) 0.0020(10)
  0.011(2) 0.006(2)
  C9 0.129(4) 0.057(2) 0.092(3) 0.013(2) 0.077(3) 0.012(2)
  C10 0.106(3) 0.072(2) 0.063(2) -0.016(2) 0.041(2) 0.003(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
  Co O1 . . 1.917(2) yes
  Co O3 . . 1.912(2) yes
  Co N1 . . 1.980(2) yes
  Co N2 . . 1.959(2) yes
  Co N3 . . 1.987(3) yes
  Co N4 . . 1.979(2) yes
  Cl O5 . . 1.430(10)
  no
  Cl O6 . . 1.448(5) no
  Cl O7 . . 1.381(6) no
  Cl O8 . . 1.389(5) no
  Cl O5P . . 1.350(10)
  no
  Cl O6P . . 1.480(10)
  no
  Cl O7P . . 1.270(10)
  no
  Cl O8P . . 1.37(3) no
  O1 C1 . . 1.278(3) yes
  O2 C1 . . 1.225(3) yes
  O3 C2 . . 1.282(3) yes
  O4 C2 . . 1.224(3) yes
  O5 O8P . . 0.41(4) no
  O6 O5P . . 1.24(3) no
  O6 O7P . . 1.51(2) no
  O7 O6P . . 1.75(2) no
  O7 O7P . . 0.87(2) no
  O8 O5P . . 1.38(2) no
  O8 O6P . . 1.09(2) no
  N1 C3 . . 1.454(4) yes
  N2 C5 . . 1.478(4) yes
  N3 C7 . . 1.447(4) yes
  N4 C9 . . 1.461(4) yes
  C1 C2 . . 1.543(4) yes
  C3 C4 . . 1.497(6) yes
  C5 C6 . . 1.512(4) yes
  C7 C8 . . 1.518(5) yes
  C9 C10 . . 1.484(5) yes
  O9 H29 . . 1.15(8) no
  O9 H30 . . 1.05(7) no
  N1 H1 . . 0.950 no
  N1 H2 . . 0.950 no
  N2 H8 . . 0.950 no
  N2 H9 . . 0.950 no
  N3 H15 . . 0.950 no
  N3 H16 . . 0.950 no
  N4 H22 . . 0.950 no
  N4 H23 . . 0.950 no
  C3 H3 . . 0.950 no
  C3 H4 . . 0.950 no
  C4 H5 . . 0.950 no
  C4 H6 . . 0.950 no
  C4 H7 . . 0.950 no
  C5 H10 . . 0.950 no
  C5 H11 . . 0.950 no
  C6 H12 . . 0.950 no
  C6 H13 . . 0.950 no
  C6 H14 . . 0.950 no
  C7 H17 . . 0.950 no
  C7 H18 . . 0.950 no
  C8 H19 . . 0.950 no
  C8 H20 . . 0.950 no
  C8 H21 . . 0.950 no
  C9 H24 . . 0.950 no
  C9 H25 . . 0.950 no
  C10 H26 . . 0.950 no
  C10 H27 . . 0.950 no
  C10 H28 . . 0.950 no
_cod_database_code 2008811