#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060390.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_4060390
_journal_name_full  'Organometallics'
_journal_year       2005
_publ_section_title
;
  2, 3-Benzo-7-phosphanorbornadiene
  Complexes: Synthesis and Chemistry
;
loop_
_publ_author_name
'Carine Compain, Bruno Donnadieu, Francois Mathey'
_chemical_name_common  'Bromo cobalt(III) Mesitylglyoxime Pyridine'
_chemical_formula_moiety  '(C46 H53 Br1 Cl2 Co1 N5 O4)2'
_chemical_formula_sum 'C92 H106 Br2 Cl4 Co2 N10 O8'
_chemical_formula_weight  1899.35
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number  15
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a  27.579(17)
_cell_length_b  9.116(5)
_cell_length_c  36.610(2)
_cell_angle_alpha  90.000(0)
_cell_angle_beta  108.493(2)
_cell_angle_gamma  90.000(0)
_cell_volume  8729(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.445
_diffrn_ambient_temperature  100(2)
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24553(2) 0.15486(6) 0.632041(15) 0.00781(15) Uani 1 1 d . . .
Br1 Br 0.27846(2) 0.38127(6) 0.621148(16) 0.02766(16) Uani 1 1 d . . .
Cl1 Cl 0.17106(6) -0.23647(15) 0.51454(4) 0.0337(3) Uani 1 1 d . . .
Cl2 Cl 0.18799(7) -0.1970(2) 0.44106(5) 0.0481(4) Uani 1 1 d . . .
O1 O 0.25659(11) 0.2489(3) 0.70881(9) 0.0139(6) Uani 1 1 d . . .
H1 H 0.2338 0.2754 0.6964 0.021 Uiso 1 1 d . . .
O2 O 0.32011(11) 0.0115(3) 0.60576(8) 0.0124(6) Uani 1 1 d . . .
H2 H 0.2991 0.0375 0.5870 0.019 Uiso 1 1 d . . .
O3 O 0.23881(11) 0.0803(3) 0.55607(8) 0.0125(6) Uani 1 1 d . . .
O4 O 0.17278(11) 0.2952(3) 0.65937(8) 0.0129(6) Uani 1 1 d . . .
N1 N 0.27874(13) 0.1799(4) 0.68595(10) 0.0100(7) Uani 1 1 d . . .
N2 N 0.30980(13) 0.0666(4) 0.63626(10) 0.0097(7) Uani 1 1 d . . .
N3 N 0.21366(13) 0.1367(4) 0.57839(10) 0.0100(7) Uani 1 1 d . . .
N4 N 0.18175(13) 0.2411(4) 0.62827(10) 0.0107(7) Uani 1 1 d . . .
N5 N 0.21993(12) -0.0414(4) 0.64081(10) 0.0087(6) Uani 1 1 d . . .
C1 C 0.32434(15) 0.1257(4) 0.70027(12) 0.0101(8) Uani 1 1 d . . .
C2 C 0.34229(15) 0.0532(4) 0.67060(12) 0.0101(8) Uani 1 1 d . . .
C3 C 0.39044(15) -0.0319(5) 0.67895(12) 0.0112(8) Uani 1 1 d . . .
C4 C 0.43839(15) 0.0375(5) 0.69197(12) 0.0132(8) Uani 1 1 d . . .
C5 C 0.48248(16) -0.0475(6) 0.70083(13) 0.0181(9) Uani 1 1 d . . .
H5 H 0.5149 -0.0009 0.7100 0.022 Uiso 1 1 calc R . .
C6 C 0.48012(17) -0.2004(5) 0.69659(13) 0.0184(9) Uani 1 1 d . . .
C7 C 0.43285(18) -0.2650(5) 0.68279(13) 0.0182(9) Uani 1 1 d . . .
H7 H 0.4310 -0.3684 0.6794 0.022 Uiso 1 1 calc R . .
C8 C 0.38772(16) -0.1855(5) 0.67355(12) 0.0137(8) Uani 1 1 d . . .
C9 C 0.44418(17) 0.2018(5) 0.69637(14) 0.0176(9) Uani 1 1 d . . .
H9A H 0.4137 0.2497 0.6790 0.026 Uiso 1 1 calc R . .
H9B H 0.4744 0.2332 0.6899 0.026 Uiso 1 1 calc R . .
H9C H 0.4481 0.2292 0.7230 0.026 Uiso 1 1 calc R . .
C10 C 0.52849(19) -0.2910(7) 0.70794(16) 0.0289(12) Uani 1 1 d . . .
H10A H 0.5500 -0.2611 0.6925 0.043 Uiso 1 1 calc R . .
H10B H 0.5197 -0.3951 0.7034 0.043 Uiso 1 1 calc R . .
H10C H 0.5471 -0.2756 0.7353 0.043 Uiso 1 1 calc R . .
C11 C 0.33725(17) -0.2641(5) 0.65873(14) 0.0180(9) Uani 1 1 d . . .
H11A H 0.3153 -0.2347 0.6739 0.027 Uiso 1 1 calc R . .
H11B H 0.3430 -0.3702 0.6610 0.027 Uiso 1 1 calc R . .
H11C H 0.3206 -0.2383 0.6316 0.027 Uiso 1 1 calc R . .
C12 C 0.35508(15) 0.1406(5) 0.74132(12) 0.0125(8) Uani 1 1 d . . .
C13 C 0.36296(15) 0.0191(5) 0.76628(13) 0.0128(8) Uani 1 1 d . . .
C14 C 0.39242(16) 0.0354(5) 0.80427(13) 0.0140(8) Uani 1 1 d . . .
H14 H 0.3972 -0.0463 0.8211 0.017 Uiso 1 1 calc R . .
C15 C 0.41535(16) 0.1685(5) 0.81853(13) 0.0159(9) Uani 1 1 d . . .
C16 C 0.40654(16) 0.2882(5) 0.79401(13) 0.0146(8) Uani 1 1 d . . .
H16 H 0.4219 0.3796 0.8035 0.017 Uiso 1 1 calc R . .
C17 C 0.37553(16) 0.2778(5) 0.75550(12) 0.0133(8) Uani 1 1 d . . .
C18 C 0.33884(18) -0.1274(5) 0.75262(14) 0.0175(9) Uani 1 1 d . . .
H18A H 0.3035 -0.1128 0.7360 0.026 Uiso 1 1 calc R . .
H18B H 0.3389 -0.1873 0.7749 0.026 Uiso 1 1 calc R . .
H18C H 0.3583 -0.1776 0.7381 0.026 Uiso 1 1 calc R . .
C19 C 0.4478(2) 0.1808(6) 0.86008(14) 0.0244(10) Uani 1 1 d . . .
H19A H 0.4730 0.1011 0.8664 0.037 Uiso 1 1 calc R . .
H19B H 0.4260 0.1740 0.8766 0.037 Uiso 1 1 calc R . .
H19C H 0.4656 0.2754 0.8643 0.037 Uiso 1 1 calc R . .
C20 C 0.36409(18) 0.4157(5) 0.73125(13) 0.0185(9) Uani 1 1 d . . .
H20A H 0.3567 0.3898 0.7040 0.028 Uiso 1 1 calc R . .
H20B H 0.3938 0.4812 0.7392 0.028 Uiso 1 1 calc R . .
H20C H 0.3344 0.4655 0.7348 0.028 Uiso 1 1 calc R . .
C21 C 0.16647(15) 0.1827(4) 0.56428(12) 0.0106(8) Uani 1 1 d . . .
C22 C 0.14684(16) 0.2411(4) 0.59438(12) 0.0113(8) Uani 1 1 d . . .
C23 C 0.13918(16) 0.1742(5) 0.52228(12) 0.0126(8) Uani 1 1 d . . .
C24 C 0.09859(16) 0.0754(5) 0.50742(13) 0.0162(9) Uani 1 1 d . . .
C25 C 0.07809(18) 0.0594(6) 0.46756(13) 0.0220(10) Uani 1 1 d . . .
H25 H 0.0504 -0.0064 0.4574 0.026 Uiso 1 1 calc R . .
C26 C 0.09684(19) 0.1364(6) 0.44233(14) 0.0241(10) Uani 1 1 d . . .
C27 C 0.13676(18) 0.2356(5) 0.45779(14) 0.0202(10) Uani 1 1 d . . .
H27 H 0.1497 0.2903 0.4408 0.024 Uiso 1 1 calc R . .
C28 C 0.15791(16) 0.2564(5) 0.49692(13) 0.0143(8) Uani 1 1 d . . .
C29 C 0.07782(18) -0.0178(6) 0.53316(14) 0.0217(10) Uani 1 1 d . . .
H29A H 0.1063 -0.0580 0.5542 0.033 Uiso 1 1 calc R . .
H29B H 0.0575 -0.0983 0.5181 0.033 Uiso 1 1 calc R . .
H29C H 0.0562 0.0426 0.5439 0.033 Uiso 1 1 calc R . .
C30 C 0.0775(2) 0.1107(8) 0.39953(15) 0.0377(14) Uani 1 1 d . . .
H30A H 0.0701 0.2051 0.3861 0.057 Uiso 1 1 calc R . .
H30B H 0.0462 0.0516 0.3930 0.057 Uiso 1 1 calc R . .
H30C H 0.1036 0.0586 0.3916 0.057 Uiso 1 1 calc R . .
C31 C 0.20036(18) 0.3670(5) 0.51102(15) 0.0195(9) Uani 1 1 d . . .
H31A H 0.2155 0.3586 0.5390 0.029 Uiso 1 1 calc R . .
H31B H 0.1866 0.4661 0.5044 0.029 Uiso 1 1 calc R . .
H31C H 0.2266 0.3483 0.4988 0.029 Uiso 1 1 calc R . .
C32 C 0.09337(16) 0.2894(4) 0.58766(12) 0.0106(8) Uani 1 1 d . . .
C33 C 0.06349(16) 0.2121(5) 0.60663(12) 0.0130(8) Uani 1 1 d . . .
C34 C 0.01348(16) 0.2565(5) 0.60097(13) 0.0149(8) Uani 1 1 d . . .
H34 H -0.0064 0.2049 0.6138 0.018 Uiso 1 1 calc R . .
C35 C -0.00868(17) 0.3742(5) 0.57717(14) 0.0180(9) Uani 1 1 d . . .
C36 C 0.02121(17) 0.4472(5) 0.55863(13) 0.0161(9) Uani 1 1 d . . .
H36 H 0.0065 0.5260 0.5418 0.019 Uiso 1 1 calc R . .
C37 C 0.07169(16) 0.4092(5) 0.56384(12) 0.0126(8) Uani 1 1 d . . .
C38 C 0.08423(17) 0.0827(5) 0.63214(14) 0.0174(9) Uani 1 1 d . . .
H38A H 0.1014 0.0162 0.6192 0.026 Uiso 1 1 calc R . .
H38B H 0.0561 0.0309 0.6375 0.026 Uiso 1 1 calc R . .
H38C H 0.1087 0.1166 0.6564 0.026 Uiso 1 1 calc R . .
C39 C -0.06263(18) 0.4211(7) 0.57218(17) 0.0293(12) Uani 1 1 d . . .
H39A H -0.0661 0.5266 0.5668 0.044 Uiso 1 1 calc R . .
H39B H -0.0708 0.4000 0.5958 0.044 Uiso 1 1 calc R . .
H39C H -0.0862 0.3672 0.5506 0.044 Uiso 1 1 calc R . .
C40 C 0.10209(17) 0.4991(5) 0.54447(14) 0.0186(9) Uani 1 1 d . . .
H40A H 0.1386 0.4814 0.5571 0.028 Uiso 1 1 calc R . .
H40B H 0.0946 0.6034 0.5464 0.028 Uiso 1 1 calc R . .
H40C H 0.0928 0.4712 0.5173 0.028 Uiso 1 1 calc R . .
C41 C 0.21276(15) -0.0766(5) 0.67424(13) 0.0145(8) Uani 1 1 d . . .
H41 H 0.2150 -0.0015 0.6927 0.017 Uiso 1 1 calc R . .
C42 C 0.20212(17) -0.2188(5) 0.68288(14) 0.0183(9) Uani 1 1 d . . .
H42 H 0.1977 -0.2406 0.7070 0.022 Uiso 1 1 calc R . .
C43 C 0.19808(17) -0.3288(5) 0.65584(15) 0.0199(9) Uani 1 1 d . . .
H43 H 0.1912 -0.4272 0.6612 0.024 Uiso 1 1 calc R . .
C44 C 0.20437(17) -0.2917(5) 0.62092(14) 0.0181(9) Uani 1 1 d . . .
H44 H 0.2012 -0.3642 0.6017 0.022 Uiso 1 1 calc R . .
C45 C 0.21531(16) -0.1478(5) 0.61439(13) 0.0139(8) Uani 1 1 d . . .
H45 H 0.2197 -0.1232 0.5904 0.017 Uiso 1 1 calc R . .
C46 C 0.1983(2) -0.1252(6) 0.48756(16) 0.0282(11) Uani 1 1 d . . .
H46A H 0.2355 -0.1167 0.5009 0.034 Uiso 1 1 calc R . .
H46B H 0.1833 -0.0256 0.4855 0.034 Uiso 1 1 calc R . .
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 0.0075(3) 0.0082(3) 0.0082(3) -0.00005(19) 0.0032(2) 0.00012(18)
Br1 0.0292(3) 0.0217(3) 0.0308(3) 0.0007(2) 0.0078(2) -0.00143(19)
Cl1 0.0405(8) 0.0294(7) 0.0333(7) 0.0017(6) 0.0150(6) -0.0030(5)
Cl2 0.0529(10) 0.0638(11) 0.0307(8) -0.0119(7) 0.0178(7) -0.0041(8)
O1 0.0123(14) 0.0187(15) 0.0112(15) -0.0023(12) 0.0046(12) 0.0056(11)
O2 0.0104(13) 0.0196(15) 0.0075(14) -0.0014(11) 0.0032(11) 0.0039(11)
O3 0.0105(14) 0.0182(15) 0.0106(14) -0.0009(12) 0.0059(11) 0.0031(11)
O4 0.0148(14) 0.0168(15) 0.0088(14) -0.0033(11) 0.0061(11) 0.0037(11)
N1 0.0124(16) 0.0077(15) 0.0114(16) -0.0027(13) 0.0059(13) -0.0015(12)
N2 0.0094(15) 0.0105(16) 0.0114(17) -0.0014(13) 0.0065(13) -0.0020(12)
N3 0.0116(16) 0.0100(16) 0.0101(17) 0.0013(13) 0.0058(13) -0.0006(12)
N4 0.0147(17) 0.0104(16) 0.0087(16) 0.0002(13) 0.0059(13) 0.0014(13)
N5 0.0076(15) 0.0079(15) 0.0089(16) 0.0026(12) 0.0002(12) 0.0024(11)
C1 0.0115(18) 0.0079(18) 0.012(2) -0.0003(14) 0.0049(15) -0.0003(14)
C2 0.0121(18) 0.0092(18) 0.0109(19) -0.0020(15) 0.0061(15) -0.0021(14)
C3 0.0074(18) 0.016(2) 0.0091(19) 0.0002(15) 0.0015(14) 0.0014(15)
C4 0.0106(19) 0.020(2) 0.0086(19) 0.0000(16) 0.0028(15) -0.0018(16)
C5 0.0091(19) 0.031(3) 0.015(2) 0.0033(19) 0.0047(16) 0.0015(17)
C6 0.015(2) 0.027(2) 0.013(2) 0.0032(18) 0.0061(17) 0.0076(18)
C7 0.022(2) 0.021(2) 0.013(2) 0.0018(17) 0.0077(18) 0.0075(18)
C8 0.014(2) 0.017(2) 0.011(2) 0.0005(16) 0.0039(16) 0.0020(16)
C9 0.014(2) 0.021(2) 0.019(2) 0.0004(18) 0.0071(17) -0.0033(16)
C10 0.018(2) 0.040(3) 0.029(3) 0.008(2) 0.009(2) 0.014(2)
C11 0.021(2) 0.011(2) 0.020(2) -0.0038(17) 0.0033(18) 0.0016(16)
C12 0.0088(18) 0.016(2) 0.013(2) -0.0009(16) 0.0045(15) -0.0007(15)
C13 0.0087(18) 0.015(2) 0.017(2) 0.0010(16) 0.0070(16) 0.0023(15)
C14 0.0123(19) 0.017(2) 0.015(2) 0.0046(16) 0.0071(16) 0.0060(15)
C15 0.0124(19) 0.020(2) 0.014(2) 0.0010(17) 0.0036(16) 0.0025(16)
C16 0.0131(19) 0.015(2) 0.015(2) -0.0039(16) 0.0039(16) -0.0024(15)
C17 0.015(2) 0.013(2) 0.012(2) -0.0011(16) 0.0059(16) -0.0006(15)
C18 0.021(2) 0.014(2) 0.018(2) 0.0036(17) 0.0065(18) -0.0026(16)
C19 0.027(3) 0.028(3) 0.012(2) -0.0012(19) -0.0017(19) -0.001(2)
C20 0.023(2) 0.016(2) 0.014(2) -0.0002(17) 0.0023(18) -0.0015(17)
C21 0.0136(19) 0.0090(18) 0.0112(19) 0.0030(15) 0.0067(15) -0.0006(14)
C22 0.0152(19) 0.0095(18) 0.011(2) 0.0035(15) 0.0074(16) -0.0005(15)
C23 0.0150(19) 0.016(2) 0.0079(19) 0.0035(15) 0.0048(15) 0.0045(15)
C24 0.0109(19) 0.021(2) 0.017(2) 0.0042(18) 0.0054(16) 0.0038(16)
C25 0.015(2) 0.035(3) 0.013(2) -0.003(2) 0.0011(17) 0.0012(19)
C26 0.023(2) 0.034(3) 0.013(2) 0.002(2) 0.0032(19) 0.008(2)
C27 0.024(2) 0.024(2) 0.015(2) 0.0098(18) 0.0095(19) 0.0099(18)
C28 0.015(2) 0.014(2) 0.016(2) 0.0065(16) 0.0082(17) 0.0061(16)
C29 0.017(2) 0.028(3) 0.021(2) 0.001(2) 0.0068(18) -0.0096(18)
C30 0.033(3) 0.066(4) 0.009(2) 0.003(3) 0.000(2) 0.006(3)
C31 0.019(2) 0.019(2) 0.025(3) 0.0065(18) 0.0136(19) -0.0003(17)
C32 0.0131(19) 0.0109(18) 0.0075(18) 0.0019(15) 0.0029(15) 0.0011(15)
C33 0.0115(19) 0.016(2) 0.012(2) 0.0000(16) 0.0040(16) -0.0008(15)
C34 0.014(2) 0.019(2) 0.014(2) 0.0005(17) 0.0065(17) -0.0007(16)
C35 0.012(2) 0.023(2) 0.018(2) -0.0009(18) 0.0019(17) 0.0047(16)
C36 0.016(2) 0.016(2) 0.015(2) 0.0005(17) 0.0020(17) 0.0034(16)
C37 0.0124(19) 0.0116(19) 0.012(2) 0.0017(16) 0.0019(16) -0.0005(15)
C38 0.015(2) 0.020(2) 0.021(2) 0.0099(18) 0.0105(18) 0.0052(17)
C39 0.011(2) 0.041(3) 0.034(3) 0.003(2) 0.003(2) 0.008(2)
C40 0.019(2) 0.015(2) 0.021(2) 0.0077(18) 0.0064(18) 0.0021(17)
C41 0.0103(19) 0.019(2) 0.014(2) 0.0022(17) 0.0032(16) 0.0001(16)
C42 0.015(2) 0.021(2) 0.021(2) 0.0075(18) 0.0080(18) 0.0008(17)
C43 0.015(2) 0.014(2) 0.031(3) 0.0034(19) 0.0075(19) -0.0032(16)
C44 0.014(2) 0.015(2) 0.022(2) -0.0014(18) -0.0001(17) -0.0030(16)
C45 0.0108(19) 0.016(2) 0.013(2) 0.0005(16) 0.0009(16) -0.0017(15)
C46 0.027(3) 0.032(3) 0.028(3) -0.007(2) 0.011(2) -0.001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.888(4) . yes
Co1 N4 1.891(3) . yes
Co1 N2 1.908(3) . yes
Co1 N1 1.908(4) . yes
Co1 N5 1.986(4) . yes
Co1 Br1 2.3396(12) . yes
Cl1 C46 1.744(6) . ?
Cl2 C46 1.761(6) . ?
O1 N1 1.339(4) . ?
O2 N2 1.335(4) . ?
O3 N3 1.331(4) . ?
O4 N4 1.334(4) . ?
N1 C1 1.297(5) . yes
N2 C2 1.298(5) . yes
N3 C21 1.307(5) . yes
N4 C22 1.307(5) . yes
N5 C41 1.339(5) . ?
N5 C45 1.347(6) . ?
C1 C12 1.479(6) . ?
C1 C2 1.484(6) . yes
C2 C3 1.484(5) . ?
C3 C4 1.406(6) . ?
C3 C8 1.413(6) . ?
C4 C5 1.390(6) . ?
C4 C9 1.509(6) . ?
C5 C6 1.402(7) . ?
C6 C7 1.373(7) . ?
C6 C10 1.511(6) . ?
C7 C8 1.386(6) . ?
C8 C11 1.505(6) . ?
C12 C17 1.402(6) . ?
C12 C13 1.408(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.505(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.385(6) . ?
C15 C19 1.505(6) . ?
C16 C17 1.401(6) . ?
C17 C20 1.513(6) . ?
C21 C22 1.473(6) . yes
C21 C23 1.484(6) . ?
C22 C32 1.483(6) . ?
C23 C24 1.405(6) . ?
C23 C28 1.412(6) . ?
C24 C25 1.395(6) . ?
C24 C29 1.510(6) . ?
C25 C26 1.384(7) . ?
C26 C27 1.398(7) . ?
C26 C30 1.505(7) . ?
C27 C28 1.378(7) . ?
C28 C31 1.507(6) . ?
C32 C37 1.407(6) . ?
C32 C33 1.422(6) . ?
C33 C34 1.388(6) . ?
C33 C38 1.501(6) . ?
C34 C35 1.395(6) . ?
C35 C36 1.392(7) . ?
C35 C39 1.502(6) . ?
C36 C37 1.388(6) . ?
C37 C40 1.501(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.388(7) . ?
C43 C44 1.385(7) . ?
C44 C45 1.384(6) . ?