#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4300759.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_4300759
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
 Crystal structure of [(C~19~H~25~N~4~)Co(OH~2~)](ClO~4~)~2~.H~2~O
;
loop_
_publ_author_name
' Anthony C. Willis '
' W. Gregory Jackson '
' Xiangting Zhou '
_chemical_formula_sum  ' C19 H29 Cl2 Co N4 O10 '
_chemical_formula_moiety  ' C19 H27 Co N4 O 2+, 2(Cl O4 -), H2 O'
_cell_length_a 9.1169(2)
_cell_angle_alpha 90
_cell_length_b 25.5635(6)
_cell_angle_beta  108.4631(13)
_cell_length_c 11.4461(2)
_cell_angle_gamma 90
_cell_volume  2530.32(9)
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M   'C c'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x+1/2,y+1/2,z'
 'x,-y,z+1/2'
 'x+1/2,-y+1/2,z+1/2'
_chemical_formula_weight  603.30
_cell_measurement_temperature  295
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.584
_diffrn_ambient_temperature  295
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Co1 co 0.50239(14) 0.366690(13) 0.50015(12) 0.0394 1.0000 Uani
Cl1 cl 0.96636(17) 0.52483(3) 0.50895(13) 0.0603 1.0000 Uani
Cl2 cl 0.91883(18) 0.24300(4) 0.51086(15) 0.0713 1.0000 Uani
O1 o 0.9465(5) 0.41179(12) 0.7098(3) 0.0861 1.0000 Uani
O2 o 1.0832(5) 0.55001(17) 0.4731(5) 0.1222 1.0000 Uani
O3 o 0.8196(6) 0.5412(2) 0.4290(5) 0.1342 0.896(8) Uani
O4 o 0.9797(6) 0.46985(13) 0.5061(6) 0.1106 0.896(8) Uani
O5 o 0.9707(7) 0.5421(3) 0.6268(5) 0.1365 0.896(8) Uani
O6 o 1.0720(5) 0.2378(3) 0.5811(8) 0.1942 1.0000 Uani
O7 o 0.8616(7) 0.19761(17) 0.4374(4) 0.1323 1.0000 Uani
O8 o 0.8880(6) 0.28805(18) 0.4339(5) 0.1442 1.0000 Uani
O9 o 0.8263(5) 0.24578(17) 0.5903(3) 0.1022 1.0000 Uani
O10 o 0.7096(3) 0.3488(1) 0.6099(2) 0.0556 1.0000 Uani
O13 o 1.060(3) 0.4880(12) 0.594(3) 0.097(9) 0.104(8) Uiso
O14 o 0.877(3) 0.4994(12) 0.400(2) 0.097(9) 0.104(8) Uiso
O15 o 0.889(3) 0.558(1) 0.565(3) 0.097(9) 0.104(8) Uiso
N4 n 0.4128(4) 0.35603(12) 0.6320(3) 0.0594 1.0000 Uani
N7 n 0.4731(3) 0.28662(9) 0.4789(2) 0.0452 1.0000 Uani
N10 n 0.2992(3) 0.3855(1) 0.3934(3) 0.0479 1.0000 Uani
N13 n 0.5621(3) 0.3793(1) 0.3550(3) 0.0433 1.0000 Uani
C1 c 0.5305(5) 0.44083(13) 0.5485(3) 0.0585 1.0000 Uani
C2 c 0.4876(6) 0.44751(16) 0.6682(4) 0.0770 1.0000 Uani
C3 c 0.4859(6) 0.39496(17) 0.7300(3) 0.0762 1.0000 Uani
C5 c 0.4482(6) 0.30116(15) 0.6792(4) 0.0701 1.0000 Uani
C6 c 0.4414(4) 0.26464(13) 0.5753(4) 0.0567 1.0000 Uani
C8 c 0.4295(5) 0.47196(13) 0.4398(4) 0.0637 1.0000 Uani
C9 c 0.2731(4) 0.44429(14) 0.3937(4) 0.0638 1.0000 Uani
C11 c 0.2899(4) 0.36734(13) 0.2679(3) 0.0511 1.0000 Uani
C12 c 0.4405(4) 0.38065(11) 0.2497(3) 0.0458 1.0000 Uani
C14 c 0.2408(5) 0.36443(18) 0.5809(4) 0.0752 1.0000 Uani
C15 c 0.1875(4) 0.35726(16) 0.4424(4) 0.0648 1.0000 Uani
C16 c 0.4147(5) 0.21177(16) 0.5805(5) 0.0778 1.0000 Uani
C17 c 0.4255(6) 0.18006(15) 0.4864(5) 0.0891 1.0000 Uani
C18 c 0.4630(5) 0.20193(15) 0.3898(4) 0.0781 1.0000 Uani
C19 c 0.4847(4) 0.25513(13) 0.3883(3) 0.0553 1.0000 Uani
C20 c 0.4603(5) 0.39327(14) 0.1376(3) 0.0613 1.0000 Uani
C21 c 0.6071(5) 0.40480(16) 0.1343(4) 0.0724 1.0000 Uani
C22 c 0.7293(5) 0.40399(16) 0.2417(4) 0.0684 1.0000 Uani
C23 c 0.7036(4) 0.39098(13) 0.3501(3) 0.0533 1.0000 Uani
H1 h 0.764(3) 0.3749(12) 0.627(3) 0.0670 1.0000 Uiso
H2 h 0.754(3) 0.3283(14) 0.578(3) 0.0670 1.0000 Uiso
H3 h 0.957(6) 0.4301(18) 0.654(4) 0.1030 1.0000 Uiso
H4 h 0.899(7) 0.4304(19) 0.747(5) 0.1030 1.0000 Uiso
H11 h 0.6391(5) 0.45370(13) 0.5674(3) 0.0690 1.0000 Uiso
H21 h 0.5655(6) 0.47080(16) 0.7261(4) 0.0934 1.0000 Uiso
H22 h 0.3828(6) 0.46380(16) 0.6476(4) 0.0934 1.0000 Uiso
H31 h 0.4247(6) 0.39771(17) 0.7884(3) 0.0942 1.0000 Uiso
H32 h 0.5940(6) 0.38395(17) 0.7760(3) 0.0942 1.0000 Uiso
H51 h 0.5541(6) 0.30003(15) 0.7409(4) 0.0892 1.0000 Uiso
H52 h 0.3706(6) 0.28998(15) 0.7194(4) 0.0892 1.0000 Uiso
H81 h 0.4157(5) 0.50841(13) 0.4662(4) 0.0757 1.0000 Uiso
H82 h 0.4783(5) 0.47314(13) 0.3729(4) 0.0757 1.0000 Uiso
H91 h 0.2111(4) 0.45272(14) 0.4494(4) 0.0767 1.0000 Uiso
H92 h 0.2161(4) 0.45633(14) 0.3082(4) 0.0767 1.0000 Uiso
H111 h 0.2033(4) 0.38549(13) 0.2047(3) 0.0587 1.0000 Uiso
H112 h 0.2726(4) 0.32868(13) 0.2611(3) 0.0587 1.0000 Uiso
H141 h 0.2153(5) 0.40069(18) 0.6010(4) 0.0975 1.0000 Uiso
H142 h 0.1868(5) 0.33852(18) 0.6185(4) 0.0975 1.0000 Uiso
H151 h 0.0814(4) 0.37216(16) 0.4056(4) 0.0807 1.0000 Uiso
H152 h 0.1862(4) 0.31922(16) 0.4218(4) 0.0807 1.0000 Uiso
H161 h 0.3879(5) 0.19664(16) 0.6517(5) 0.0926 1.0000 Uiso
H171 h 0.4062(6) 0.14160(15) 0.4882(5) 0.0995 1.0000 Uiso
H181 h 0.4743(5) 0.17946(15) 0.3217(4) 0.0853 1.0000 Uiso
H191 h 0.5100(4) 0.27096(13) 0.3171(3) 0.0624 1.0000 Uiso
H201 h 0.3698(5) 0.39400(14) 0.0605(3) 0.0729 1.0000 Uiso
H211 h 0.6241(5) 0.41364(16) 0.0544(4) 0.0924 1.0000 Uiso
H221 h 0.8359(5) 0.41277(16) 0.2410(4) 0.0876 1.0000 Uiso
H231 h 0.7932(4) 0.39023(13) 0.4279(3) 0.0659 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.04474(17) 0.03846(15) 0.03611(14) -0.00055(17) 0.01448(11) 0.00389(17)
Cl1 0.0675(6) 0.0517(4) 0.0652(5) -0.0087(4) 0.0258(4) 0.0016(3)
Cl2 0.0701(6) 0.0606(5) 0.0912(6) 0.0082(4) 0.0367(5) 0.0124(4)
O1 0.103(2) 0.0711(18) 0.0765(19) -0.0003(15) 0.0180(16) -0.0263(17)
O2 0.119(3) 0.094(3) 0.181(5) -0.003(3) 0.088(3) -0.025(2)
O3 0.094(3) 0.144(5) 0.125(4) 0.016(3) -0.021(3) 0.011(3)
O4 0.129(4) 0.0526(16) 0.182(5) -0.008(3) 0.095(4) -0.002(2)
O5 0.127(4) 0.200(6) 0.081(3) -0.052(3) 0.031(3) 0.028(4)
O6 0.058(2) 0.167(5) 0.340(9) 0.070(6) 0.037(4) 0.035(3)
O7 0.238(6) 0.083(3) 0.089(2) -0.0155(18) 0.069(3) 0.002(3)
O8 0.137(4) 0.085(3) 0.216(5) 0.073(3) 0.065(4) 0.012(2)
O9 0.093(2) 0.143(3) 0.0754(19) -0.005(2) 0.0328(17) 0.020(2)
O10 0.0575(13) 0.0519(12) 0.0479(12) -0.005(1) 0.003(1) 0.006(1)
N4 0.079(2) 0.0573(16) 0.0508(15) 0.0047(13) 0.0327(14) 0.0132(14)
N7 0.0476(15) 0.0388(11) 0.0468(15) 0.0012(9) 0.0117(12) 0.0000(9)
N10 0.0463(14) 0.0461(13) 0.0521(14) 0.004(1) 0.0167(11) 0.0068(11)
N13 0.0452(13) 0.0404(12) 0.0455(13) 0.001(1) 0.016(1) 0.0012(9)
C1 0.069(2) 0.0481(17) 0.0552(16) -0.0072(13) 0.0154(15) 0.0035(15)
C2 0.106(3) 0.065(2) 0.063(2) -0.0212(18) 0.030(2) 0.010(2)
C3 0.111(3) 0.076(3) 0.0477(19) -0.0099(16) 0.035(2) 0.011(2)
C5 0.097(3) 0.067(2) 0.059(2) 0.0191(16) 0.043(2) 0.0119(19)
C6 0.0546(18) 0.0505(17) 0.0657(19) 0.0164(15) 0.0201(15) 0.0002(14)
C8 0.080(2) 0.0403(16) 0.069(2) 0.0021(14) 0.0212(18) 0.0091(15)
C9 0.067(2) 0.0536(18) 0.071(2) 0.0062(15) 0.0222(16) 0.0216(15)
C11 0.0475(15) 0.0518(16) 0.0474(14) 0.0006(12) 0.0055(12) 0.0030(13)
C12 0.0539(16) 0.0426(14) 0.0394(13) 0.003(1) 0.0124(12) 0.0047(11)
C14 0.075(2) 0.083(3) 0.085(3) 0.012(2) 0.051(2) 0.012(2)
C15 0.0485(18) 0.071(2) 0.082(2) 0.0147(18) 0.0311(17) 0.0071(15)
C16 0.073(2) 0.054(2) 0.105(3) 0.024(2) 0.025(2) -0.0012(17)
C17 0.086(3) 0.0392(18) 0.124(4) 0.012(2) 0.007(3) -0.0045(18)
C18 0.077(2) 0.0481(19) 0.088(3) -0.0179(19) -0.004(2) 0.0020(17)
C19 0.0567(19) 0.0469(16) 0.0524(16) -0.0097(13) 0.0034(14) 0.0048(13)
C20 0.083(2) 0.0554(19) 0.0436(16) 0.0071(13) 0.0179(15) 0.0084(16)
C21 0.095(3) 0.074(2) 0.062(2) 0.0186(18) 0.044(2) 0.010(2)
C22 0.070(2) 0.069(2) 0.080(2) 0.0161(19) 0.0431(19) 0.0032(18)
C23 0.0507(16) 0.0545(17) 0.0595(18) 0.0062(13) 0.0245(14) 0.0010(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O10 . 1.963(2)  yes
Co1 . N4 . 1.949(3)  yes
Co1 . N7 . 2.069(2)  yes
Co1 . N10 . 1.930(3)  yes
Co1 . N13 . 1.932(3)  yes
Co1 . C1 . 1.968(3)  yes
Cl1 . O2 . 1.412(4)  yes
Cl1 . O3 . 1.424(4)  yes
Cl1 . O4 . 1.412(3)  yes
Cl1 . O5 . 1.408(4)  yes
Cl1 . O13 . 1.427(18)  yes
Cl1 . O14 . 1.413(18)  yes
Cl1 . O15 . 1.374(18)  yes
Cl2 . O6 . 1.379(5)  yes
Cl2 . O7 . 1.431(4)  yes
Cl2 . O8 . 1.423(4)  yes
Cl2 . O9 . 1.424(4)  yes
O1 . H3 . 0.83(4)  no
O1 . H4 . 0.84(4)  no
O10 . H1 . 0.82(3)  no
O10 . H2 . 0.81(3)  no
N4 . C3 . 1.490(5)  yes
N4 . C5 . 1.501(5)  yes
N4 . C14 . 1.506(5)  yes
N7 . C6 . 1.348(4)  yes
N7 . C19 . 1.344(4)  yes
N10 . C9 . 1.521(4)  yes
N10 . C11 . 1.486(4)  yes
N10 . C15 . 1.495(4)  yes
N13 . C12 . 1.355(4)  yes
N13 . C23 . 1.343(4)  yes
C1 . C2 . 1.549(5)  yes
C1 . C8 . 1.518(5)  yes
C1 . H11 . 1.000  no
C2 . C3 . 1.521(6)  yes
C2 . H21 . 1.000  no
C2 . H22 . 1.000  no
C3 . H31 . 1.000  no
C3 . H32 . 1.000  no
C5 . C6 . 1.498(5)  yes
C5 . H51 . 1.000  no
C5 . H52 . 1.000  no
C6 . C16 . 1.378(5)  yes
C8 . C9 . 1.528(6)  yes
C8 . H81 . 1.000  no
C8 . H82 . 1.000  no
C9 . H91 . 1.000  no
C9 . H92 . 1.000  no
C11 . C12 . 1.492(5)  yes
C11 . H111 . 1.000  no
C11 . H112 . 1.000  no
C12 . C20 . 1.390(4)  yes
C14 . C15 . 1.515(6)  yes
C14 . H141 . 1.000  no
C14 . H142 . 1.000  no
C15 . H151 . 1.000  no
C15 . H152 . 1.000  no
C16 . C17 . 1.377(7)  yes
C16 . H161 . 1.000  no
C17 . C18 . 1.375(7)  yes
C17 . H171 . 1.000  no
C18 . C19 . 1.375(5)  yes
C18 . H181 . 1.000  no
C19 . H191 . 1.000  no
C20 . C21 . 1.382(6)  yes
C20 . H201 . 1.000  no
C21 . C22 . 1.373(6)  yes
C21 . H211 . 1.000  no
C22 . C23 . 1.375(5)  yes
C22 . H221 . 1.000  no
C23 . H231 . 1.000  no