#------------------------------------------------------------------------------
#$Date: 2008-02-14 20:03:39 +0000 (Thu, 14 Feb 2008) $
#$Revision: 117 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300991.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_4300991
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Reaction of Thiols with N-Bonded Sulfenamide Complexes of Cobalt(III):
  Steric Effect and Reaction Pathway
;
loop_
_publ_author_name
 'Sisley, Margaret J.'
 'Ferguson, Michael J.'
 'Jordan, Robert B.' .
_chemical_formula_moiety  'C9 H27 Co N6 O2 S, 3.5(H2 O), 2(Br)'
_chemical_formula_sum  'C9 H34 Br2 Co N6 O5.50 S'
_chemical_formula_weight  565.23
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  12.4937(12)
_cell_length_b  12.9888(13)
_cell_length_c  14.2417(14)
_cell_angle_alpha  100.938(2)
_cell_angle_beta  91.761(2)
_cell_angle_gamma  111.092(2)
_cell_volume  2104.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.784
_diffrn_ambient_temperature  193(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
Br1 Br 0.34324(6) 0.49433(6) 0.75917(5) 0.02960(18) Uani 1 1 d . . .
Br2 Br -0.14566(6) 0.38201(6) 0.07405(5) 0.02595(17) Uani 1 1 d . . .
Br3 Br 0.78194(6) 0.04475(6) 0.07641(5) 0.02635(17) Uani 1 1 d . . .
Br4 Br 0.17473(7) 0.60666(8) 0.41076(5) 0.0447(2) Uani 1 1 d . . .
Co1 Co 0.11134(7) 0.25626(7) -0.08153(6) 0.01615(19) Uani 1 1 d . . .
S1 S 0.22405(15) 0.44406(13) 0.11125(11) 0.0227(4) Uani 1 1 d . . .
O11 O 0.0984(4) 0.0511(4) 0.1523(3) 0.0250(10) Uani 1 1 d . . .
O12 O 0.2794(4) 0.1398(4) 0.2244(3) 0.0309(11) Uani 1 1 d . . .
N11 N 0.1150(4) 0.3870(4) 0.0163(3) 0.0188(12) Uani 1 1 d . . .
H11A H 0.1183 0.4438 -0.0149 0.023 Uiso 1 1 calc R . .
H11B H 0.0457 0.3667 0.0421 0.023 Uiso 1 1 calc R . .
N12 N 0.1282(4) 0.1764(4) 0.0215(3) 0.0185(11) Uani 1 1 d . . .
H12A H 0.0562 0.1491 0.0420 0.022 Uiso 1 1 calc R . .
H12B H 0.1422 0.1142 -0.0092 0.022 Uiso 1 1 calc R . .
N13 N 0.0784(5) 0.3304(4) -0.1817(4) 0.0236(12) Uani 1 1 d . . .
H13A H 0.1270 0.4051 -0.1691 0.028 Uiso 1 1 calc R . .
H13B H 0.0902 0.2958 -0.2409 0.028 Uiso 1 1 calc R . .
N14 N -0.0576(4) 0.1830(4) -0.0877(3) 0.0198(12) Uani 1 1 d . . .
H14A H -0.0778 0.1064 -0.0941 0.024 Uiso 1 1 calc R . .
H14B H -0.0822 0.2103 -0.0315 0.024 Uiso 1 1 calc R . .
N15 N 0.2787(4) 0.3241(4) -0.0862(4) 0.0223(12) Uani 1 1 d . . .
H15A H 0.2956 0.3855 -0.1144 0.027 Uiso 1 1 calc R . .
H15B H 0.3158 0.3488 -0.0247 0.027 Uiso 1 1 calc R . .
N16 N 0.1181(5) 0.1318(4) -0.1826(4) 0.0231(12) Uani 1 1 d . . .
H16A H 0.1119 0.0705 -0.1566 0.028 Uiso 1 1 calc R . .
H16B H 0.0578 0.1100 -0.2300 0.028 Uiso 1 1 calc R . .
C11 C 0.1946(5) 0.3276(5) 0.1746(4) 0.0191(14) Uani 1 1 d . . .
C12 C 0.2103(5) 0.2244(5) 0.1102(4) 0.0188(14) Uani 1 1 d . . .
H12 H 0.2905 0.2497 0.0910 0.023 Uiso 1 1 calc R . .
C13 C -0.0436(6) 0.3218(6) -0.1824(5) 0.0263(16) Uani 1 1 d . . .
H13C H -0.0700 0.3344 -0.2439 0.032 Uiso 1 1 calc R . .
H13D H -0.0510 0.3792 -0.1292 0.032 Uiso 1 1 calc R . .
C14 C -0.1147(6) 0.2052(6) -0.1702(5) 0.0309(17) Uani 1 1 d . . .
H14C H -0.1938 0.2001 -0.1577 0.037 Uiso 1 1 calc R . .
H14D H -0.1199 0.1487 -0.2294 0.037 Uiso 1 1 calc R . .
C15 C 0.3202(6) 0.2393(6) -0.1424(5) 0.0282(16) Uani 1 1 d . . .
H15C H 0.3945 0.2779 -0.1666 0.034 Uiso 1 1 calc R . .
H15D H 0.3319 0.1898 -0.1014 0.034 Uiso 1 1 calc R . .
C16 C 0.2302(6) 0.1713(6) -0.2245(5) 0.0280(16) Uani 1 1 d . . .
H16C H 0.2475 0.1060 -0.2583 0.034 Uiso 1 1 calc R . .
H16D H 0.2271 0.2182 -0.2711 0.034 Uiso 1 1 calc R . .
C17 C 0.2896(6) 0.3830(6) 0.2587(5) 0.0283(16) Uani 1 1 d . . .
H17A H 0.2841 0.3297 0.3003 0.034 Uiso 1 1 calc R . .
H17B H 0.2807 0.4506 0.2957 0.034 Uiso 1 1 calc R . .
H17C H 0.3651 0.4044 0.2339 0.034 Uiso 1 1 calc R . .
C18 C 0.0778(6) 0.2983(6) 0.2114(5) 0.0271(16) Uani 1 1 d . . .
H18A H 0.0653 0.2375 0.2463 0.033 Uiso 1 1 calc R . .
H18B H 0.0178 0.2733 0.1570 0.033 Uiso 1 1 calc R . .
H18C H 0.0744 0.3651 0.2548 0.033 Uiso 1 1 calc R . .
C19 C 0.1956(6) 0.1299(5) 0.1681(4) 0.0202(14) Uani 1 1 d . . .
Co2 Co 0.59844(7) 0.19201(7) 0.30750(5) 0.01469(19) Uani 1 1 d . . .
S2 S 0.51318(15) 0.36916(13) 0.43084(11) 0.0217(4) Uani 1 1 d . . .
O21 O 0.5279(5) 0.0934(4) 0.6034(3) 0.0376(13) Uani 1 1 d . . .
O22 O 0.3398(5) 0.0380(5) 0.5661(4) 0.0486(15) Uani 1 1 d . . .
N21 N 0.5017(4) 0.2833(4) 0.3175(4) 0.0210(12) Uani 1 1 d . . .
H21A H 0.5208 0.3285 0.2733 0.025 Uiso 1 1 calc R . .
H21B H 0.4259 0.2354 0.3010 0.025 Uiso 1 1 calc R . .
N22 N 0.5767(5) 0.1744(5) 0.4409(4) 0.0259(13) Uani 1 1 d . . .
H22A H 0.5945 0.1135 0.4487 0.031 Uiso 1 1 calc R . .
H22B H 0.6300 0.2373 0.4811 0.031 Uiso 1 1 calc R . .
N23 N 0.6129(5) 0.2045(4) 0.1724(4) 0.0243(13) Uani 1 1 d . . .
H23A H 0.6219 0.2765 0.1666 0.029 Uiso 1 1 calc R . .
H23B H 0.6768 0.1907 0.1526 0.029 Uiso 1 1 calc R . .
N24 N 0.4652(5) 0.0514(4) 0.2541(4) 0.0273(13) Uani 1 1 d . . .
H24A H 0.4661 -0.0043 0.2851 0.033 Uiso 1 1 calc R . .
H24B H 0.3977 0.0633 0.2637 0.033 Uiso 1 1 calc R . .
N25 N 0.7372(5) 0.3285(5) 0.3489(4) 0.0268(13) Uani 1 1 d . . .
H25A H 0.7342 0.3834 0.3177 0.032 Uiso 1 1 calc R . .
H25B H 0.7415 0.3557 0.4140 0.032 Uiso 1 1 calc R . .
N26 N 0.7038(5) 0.1098(4) 0.3012(4) 0.0248(13) Uani 1 1 d . . .
H26A H 0.6751 0.0495 0.3304 0.030 Uiso 1 1 calc R . .
H26B H 0.7103 0.0825 0.2380 0.030 Uiso 1 1 calc R . .
C21 C 0.4385(6) 0.2669(5) 0.5024(4) 0.0193(14) Uani 1 1 d . . .
C22 C 0.4632(6) 0.1585(5) 0.4744(5) 0.0230(15) Uani 1 1 d . . .
H22 H 0.4051 0.1099 0.4186 0.028 Uiso 1 1 calc R . .
C23 C 0.5075(6) 0.1213(6) 0.1112(4) 0.0308(17) Uani 1 1 d . . .
H23C H 0.5242 0.1050 0.0437 0.037 Uiso 1 1 calc R . .
H23D H 0.4454 0.1519 0.1130 0.037 Uiso 1 1 calc R . .
C24 C 0.4703(6) 0.0151(5) 0.1500(4) 0.0277(16) Uani 1 1 d . . .
H24C H 0.3937 -0.0383 0.1181 0.033 Uiso 1 1 calc R . .
H24D H 0.5266 -0.0224 0.1392 0.033 Uiso 1 1 calc R . .
C25 C 0.8415(5) 0.3007(5) 0.3261(5) 0.0250(15) Uani 1 1 d . . .
H25C H 0.9117 0.3591 0.3648 0.030 Uiso 1 1 calc R . .
H25D H 0.8520 0.2967 0.2571 0.030 Uiso 1 1 calc R . .
C26 C 0.8196(6) 0.1879(6) 0.3509(5) 0.0263(16) Uani 1 1 d . . .
H26C H 0.8799 0.1591 0.3287 0.032 Uiso 1 1 calc R . .
H26D H 0.8204 0.1947 0.4213 0.032 Uiso 1 1 calc R . .
C27 C 0.3087(6) 0.2417(6) 0.4890(6) 0.0387(19) Uani 1 1 d . . .
H27A H 0.2691 0.1907 0.5303 0.046 Uiso 1 1 calc R . .
H27B H 0.2787 0.2060 0.4217 0.046 Uiso 1 1 calc R . .
H27C H 0.2953 0.3124 0.5066 0.046 Uiso 1 1 calc R . .
C28 C 0.4869(7) 0.3313(6) 0.6050(5) 0.0340(18) Uani 1 1 d . . .
H28A H 0.4512 0.2838 0.6501 0.041 Uiso 1 1 calc R . .
H28B H 0.4700 0.4004 0.6184 0.041 Uiso 1 1 calc R . .
H28C H 0.5706 0.3511 0.6126 0.041 Uiso 1 1 calc R . .
C29 C 0.4407(7) 0.0915(6) 0.5556(5) 0.0260(16) Uani 1 1 d . . .
O1S O 0.6091(6) 0.2679(5) -0.0636(4) 0.0517(15) Uani 1 1 d D . .
H1SA H 0.620(8) 0.270(7) -0.122(2) 0.078 Uiso 1 1 d D . .
H1SB H 0.591(8) 0.322(5) -0.037(5) 0.078 Uiso 1 1 d D . .
O2S O 0.4742(5) 0.3554(5) 0.0490(5) 0.0608(17) Uani 1 1 d D . .
H2SA H 0.516(7) 0.392(6) 0.102(3) 0.092 Uiso 1 1 d D . .
H2SB H 0.486(8) 0.398(5) 0.009(4) 0.092 Uiso 1 1 d D . .
O3S O 0.0621(6) 0.2178(7) -0.3827(4) 0.070(2) Uani 1 1 d D . .
H3SA H 0.009(7) 0.152(4) -0.398(7) 0.105 Uiso 1 1 d D . .
H3SB H 0.049(8) 0.260(6) -0.417(7) 0.105 Uiso 1 1 d D . .
O4S O 0.0812(9) 0.3949(8) -0.4713(8) 0.109(3) Uani 1 1 d D . .
H4SA H 0.050(14) 0.329(5) -0.508(8) 0.163 Uiso 1 1 d D . .
H4SB H 0.099(13) 0.389(11) -0.415(4) 0.163 Uiso 1 1 d D . .
O5S O 0.6669(7) 0.2621(6) 0.7522(4) 0.0667(19) Uani 1 1 d D . .
H5SA H 0.699(9) 0.327(3) 0.739(6) 0.100 Uiso 1 1 d D . .
H5SB H 0.637(8) 0.214(5) 0.700(3) 0.100 Uiso 1 1 d D . .
O6S O 0.0416(9) 0.0273(10) 0.3408(7) 0.142(4) Uani 1 1 d D . .
H6SA H 0.064(13) 0.078(10) 0.393(7) 0.200 Uiso 1 1 d D . .
H6SB H 0.089(13) -0.007(14) 0.334(12) 0.200 Uiso 1 1 d D . .
O7S O 0.0974(10) -0.0245(11) 0.5115(10) 0.061(3) Uani 0.50 1 d PD A 1
H7SA H 0.165(6) -0.022(14) 0.500(15) 0.092 Uiso 0.50 1 d PD B 1
H7SB H 0.101(14) 0.042(6) 0.535(14) 0.092 Uiso 0.50 1 d PD C 1
O8S O 0.1934(15) -0.1014(14) 0.4054(11) 0.096(5) Uani 0.50 1 d PD D 2
H8SA H 0.251(14) -0.068(17) 0.449(12) 0.144 Uiso 0.50 1 d PD E 2
H8SB H 0.155(19) -0.059(17) 0.404(18) 0.144 Uiso 0.50 1 d PD F 2
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
Br1 0.0340(4) 0.0273(4) 0.0374(4) 0.0206(3) 0.0185(3) 0.0151(3)
Br2 0.0275(4) 0.0230(4) 0.0350(4) 0.0141(3) 0.0115(3) 0.0138(3)
Br3 0.0366(4) 0.0232(4) 0.0279(4) 0.0102(3) 0.0163(3) 0.0179(3)
Br4 0.0386(5) 0.0646(6) 0.0275(4) 0.0021(4) 0.0004(3) 0.0193(4)
Co1 0.0181(5) 0.0141(5) 0.0188(4) 0.0070(3) 0.0062(4) 0.0068(4)
S1 0.0264(9) 0.0132(8) 0.0271(9) 0.0047(7) 0.0002(7) 0.0057(8)
O11 0.019(3) 0.021(3) 0.037(3) 0.017(2) 0.008(2) 0.004(2)
O12 0.031(3) 0.026(3) 0.035(3) 0.007(2) -0.006(2) 0.011(2)
N11 0.022(3) 0.016(3) 0.021(3) 0.008(2) 0.005(2) 0.008(2)
N12 0.019(3) 0.013(3) 0.026(3) 0.009(2) 0.006(2) 0.006(2)
N13 0.028(3) 0.021(3) 0.027(3) 0.013(2) 0.009(2) 0.012(3)
N14 0.021(3) 0.015(3) 0.023(3) 0.006(2) 0.005(2) 0.005(2)
N15 0.024(3) 0.020(3) 0.026(3) 0.016(2) 0.006(2) 0.006(3)
N16 0.028(3) 0.022(3) 0.024(3) 0.009(2) 0.003(2) 0.013(3)
C11 0.023(4) 0.012(3) 0.025(3) 0.006(3) 0.001(3) 0.009(3)
C12 0.018(3) 0.017(3) 0.024(3) 0.010(3) 0.007(3) 0.007(3)
C13 0.025(4) 0.029(4) 0.030(4) 0.014(3) 0.002(3) 0.012(3)
C14 0.023(4) 0.034(4) 0.035(4) 0.012(3) 0.000(3) 0.007(3)
C15 0.028(4) 0.028(4) 0.037(4) 0.012(3) 0.013(3) 0.017(4)
C16 0.040(4) 0.031(4) 0.026(4) 0.012(3) 0.019(3) 0.023(4)
C17 0.028(4) 0.027(4) 0.033(4) 0.007(3) -0.003(3) 0.014(3)
C18 0.028(4) 0.031(4) 0.028(4) 0.007(3) 0.010(3) 0.016(3)
C19 0.026(4) 0.019(4) 0.022(3) 0.007(3) 0.010(3) 0.013(3)
Co2 0.0198(5) 0.0133(4) 0.0154(4) 0.0074(3) 0.0072(3) 0.0088(4)
S2 0.0325(10) 0.0166(9) 0.0217(8) 0.0085(6) 0.0117(7) 0.0129(8)
O21 0.050(4) 0.031(3) 0.033(3) 0.016(2) 0.007(3) 0.011(3)
O22 0.041(4) 0.045(4) 0.061(4) 0.035(3) 0.014(3) 0.005(3)
N21 0.021(3) 0.013(3) 0.027(3) 0.007(2) 0.008(2) 0.003(2)
N22 0.034(3) 0.029(3) 0.023(3) 0.011(2) 0.010(3) 0.019(3)
N23 0.028(3) 0.023(3) 0.029(3) 0.012(2) 0.014(3) 0.012(3)
N24 0.039(4) 0.017(3) 0.026(3) 0.008(2) 0.011(3) 0.010(3)
N25 0.027(3) 0.027(3) 0.029(3) 0.010(2) 0.007(3) 0.011(3)
N26 0.033(3) 0.025(3) 0.025(3) 0.013(2) 0.015(3) 0.017(3)
C21 0.026(4) 0.018(3) 0.023(3) 0.012(3) 0.016(3) 0.013(3)
C22 0.024(4) 0.021(4) 0.029(4) 0.011(3) 0.014(3) 0.009(3)
C23 0.040(5) 0.037(4) 0.012(3) 0.003(3) 0.000(3) 0.013(4)
C24 0.035(4) 0.018(4) 0.023(4) 0.000(3) 0.006(3) 0.005(3)
C25 0.012(3) 0.028(4) 0.034(4) 0.012(3) 0.007(3) 0.003(3)
C26 0.024(4) 0.036(4) 0.027(4) 0.013(3) 0.010(3) 0.018(4)
C27 0.032(4) 0.034(5) 0.059(5) 0.032(4) 0.024(4) 0.010(4)
C28 0.053(5) 0.028(4) 0.026(4) 0.006(3) 0.012(3) 0.020(4)
C29 0.037(4) 0.020(4) 0.024(4) 0.005(3) 0.011(3) 0.014(4)
O1S 0.047(4) 0.045(4) 0.063(4) 0.013(3) 0.013(3) 0.016(3)
O2S 0.040(4) 0.077(5) 0.059(4) 0.011(4) 0.003(3) 0.017(4)
O3S 0.088(6) 0.095(6) 0.041(4) 0.016(4) 0.011(4) 0.048(5)
O4S 0.080(7) 0.123(7) 0.142(8) 0.063(6) 0.010(6) 0.044(6)
O5S 0.076(5) 0.073(5) 0.045(4) 0.015(3) -0.013(3) 0.021(4)
O6S 0.133(9) 0.141(11) 0.081(7) -0.003(6) -0.020(6) -0.015(7)
O7S 0.048(8) 0.064(9) 0.055(8) 0.024(7) -0.006(7) -0.001(7)
O8S 0.076(12) 0.114(14) 0.077(11) 0.038(10) -0.021(9) 0.003(10)
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 N15 1.964(5) . ?
Co1 N11 1.967(5) . ?
Co1 N14 1.970(5) . ?
Co1 N13 1.976(5) . ?
Co1 N16 1.979(5) . ?
Co1 N12 1.997(5) . ?
S1 N11 1.736(5) . ?
S1 C11 1.838(6) . ?
O11 C19 1.254(8) . ?
O12 C19 1.253(7) . ?
N12 C12 1.482(7) . ?
N13 C13 1.486(8) . ?
N14 C14 1.482(8) . ?
N15 C15 1.492(8) . ?
N16 C16 1.494(8) . ?
C11 C18 1.507(9) . ?
C11 C17 1.527(8) . ?
C11 C12 1.552(8) . ?
C12 C19 1.566(8) . ?
C13 C14 1.501(9) . ?
C15 C16 1.492(9) . ?
Co2 N25 1.955(6) . ?
Co2 N21 1.966(5) . ?
Co2 N26 1.966(5) . ?
Co2 N23 1.970(5) . ?
Co2 N22 1.971(5) . ?
Co2 N24 1.973(5) . ?
S2 N21 1.748(5) . ?
S2 C21 1.831(6) . ?
O21 C29 1.257(8) . ?
O22 C29 1.232(8) . ?
N22 C22 1.467(8) . ?
N23 C23 1.486(8) . ?
N24 C24 1.479(7) . ?
N25 C25 1.501(8) . ?
N26 C26 1.494(8) . ?
C21 C28 1.523(9) . ?
C21 C22 1.530(8) . ?
C21 C27 1.532(9) . ?
C22 C29 1.549(9) . ?
C23 C24 1.506(9) . ?
C25 C26 1.504(9) . ?