#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:19 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179040 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300215.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_4300215
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Hong-Cai Zhou'
_publ_section_title
;
A Dinuclear Cation with Both Four- and Five-Coordinate Cobalt(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1039
_journal_page_last               1041
_journal_paper_doi               10.1021/ic991186+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
'[Co2 (C17 H16 N3)3] [Co (C17 H17 N3) Cl3], (C H3 C N)'
_chemical_formula_structural     '[Co2 (DPhIP)3] [Co (HDPhIP) Cl3], MeCN'
_chemical_formula_sum            'C70 H68 Cl3 Co3 N13'
_chemical_formula_weight         1374.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.044(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8538(8)
_cell_length_b                   13.4781(4)
_cell_length_c                   31.9115(12)
_cell_measurement_temperature    213(2)
_cell_volume                     6642.9(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.374
_refine_ls_R_factor_obs          0.0440
_refine_ls_wR_factor_obs         0.1009
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.92385(3) 0.24493(3) 0.18546(2) 0.03020(14) Uani 1 d . .
Co2 Co 0.12833(3) 0.77157(3) 0.070412(15) 0.02809(14) Uani 1 d . .
Co3 Co -0.07295(3) 0.73647(3) 0.06844(2) 0.03138(14) Uani 1 d . .
Cl1 Cl 1.02590(6) 0.24129(7) 0.14585(3) 0.0391(2) Uani 1 d . .
Cl2 Cl 0.80401(6) 0.17912(8) 0.14099(3) 0.0408(2) Uani 1 d . .
Cl3 Cl 0.96199(8) 0.16337(8) 0.24856(3) 0.0557(3) Uani 1 d . .
N1 N 0.9066(2) 0.3874(2) 0.20373(10) 0.0337(7) Uani 1 d . .
N2 N 0.8639(2) 0.4996(2) 0.24936(10) 0.0358(8) Uani 1 d . .
H2A H 0.9090(2) 0.5361(2) 0.24926(10) 0.043 Uiso 1 calc R .
N3 N 0.8242(2) 0.6071(2) 0.29754(10) 0.0337(7) Uani 1 d . .
N4 N 0.1404(2) 0.6274(2) 0.08099(9) 0.0304(7) Uani 1 d . .
N5 N -0.0054(2) 0.6052(2) 0.06996(9) 0.0270(7) Uani 1 d . .
N6 N -0.1476(2) 0.6003(2) 0.06120(10) 0.0359(8) Uani 1 d . .
N7 N -0.0914(2) 0.8051(2) 0.01056(9) 0.0270(7) Uani 1 d . .
N8 N 0.0529(2) 0.8183(2) 0.01381(8) 0.0224(6) Uani 1 d . .
N9 N 0.1949(2) 0.8158(2) 0.02329(9) 0.0273(7) Uani 1 d . .
N10 N 0.1569(2) 0.8598(2) 0.12094(9) 0.0276(7) Uani 1 d . .
N11 N 0.0147(2) 0.8424(2) 0.11836(8) 0.0244(6) Uani 1 d . .
N12 N -0.1262(2) 0.8155(2) 0.11018(9) 0.0305(7) Uani 1 d . .
C1 C 0.9720(2) 0.4592(3) 0.20049(11) 0.0272(8) Uani 1 d . .
C2 C 0.9486(3) 0.5464(3) 0.17775(12) 0.0401(10) Uani 1 d . .
H2B H 0.8904(3) 0.5573(3) 0.16391(12) 0.048 Uiso 1 calc R .
C3 C 1.0096(3) 0.6165(3) 0.17532(13) 0.0484(11) Uani 1 d . .
H3A H 0.9929(3) 0.6759(3) 0.16025(13) 0.058 Uiso 1 calc R .
C4 C 1.0941(3) 0.6013(3) 0.1945(2) 0.0542(13) Uani 1 d . .
H4A H 1.1357(3) 0.6502(3) 0.1930(2) 0.065 Uiso 1 calc R .
C5 C 1.1185(3) 0.5137(3) 0.2161(2) 0.0567(13) Uani 1 d . .
H5A H 1.1771(3) 0.5022(3) 0.2290(2) 0.068 Uiso 1 calc R .
C6 C 1.0570(3) 0.4423(3) 0.21887(13) 0.0410(10) Uani 1 d . .
H6A H 1.0740(3) 0.3823(3) 0.23338(13) 0.049 Uiso 1 calc R .
C7 C 0.8524(2) 0.4129(3) 0.22695(13) 0.0367(9) Uani 1 d . .
C8 C 0.7784(3) 0.3457(3) 0.2296(2) 0.0563(13) Uani 1 d . .
H8A H 0.7943(3) 0.3039(3) 0.2553(2) 0.068 Uiso 1 calc R .
H8B H 0.7650(3) 0.3024(3) 0.2043(2) 0.068 Uiso 1 calc R .
C9 C 0.6998(3) 0.4079(4) 0.2318(2) 0.0600(14) Uani 1 d . .
H9A H 0.6807(3) 0.4453(4) 0.2050(2) 0.072 Uiso 1 calc R .
H9B H 0.6522(3) 0.3647(4) 0.2354(2) 0.072 Uiso 1 calc R .
C10 C 0.7230(2) 0.4782(3) 0.26910(14) 0.0432(10) Uani 1 d . .
H10A H 0.6775(2) 0.5285(3) 0.26663(14) 0.052 Uiso 1 calc R .
H10B H 0.7259(2) 0.4416(3) 0.29591(14) 0.052 Uiso 1 calc R .
C11 C 0.8076(2) 0.5283(3) 0.27094(12) 0.0326(9) Uani 1 d . .
C12 C 0.8999(2) 0.6674(3) 0.30720(12) 0.0313(9) Uani 1 d . .
C13 C 0.9573(2) 0.6780(3) 0.28084(13) 0.0374(9) Uani 1 d . .
H13A H 0.9491(2) 0.6419(3) 0.25502(13) 0.045 Uiso 1 calc R .
C14 C 1.0266(3) 0.7416(3) 0.29247(13) 0.0403(10) Uani 1 d . .
H14A H 1.0658(3) 0.7479(3) 0.27447(13) 0.048 Uiso 1 calc R .
C15 C 1.0399(3) 0.7963(3) 0.32995(14) 0.0434(10) Uani 1 d . .
H15A H 1.0872(3) 0.8399(3) 0.33750(14) 0.052 Uiso 1 calc R .
C16 C 0.9822(3) 0.7854(3) 0.35597(14) 0.0501(11) Uani 1 d . .
H16A H 0.9900(3) 0.8223(3) 0.38157(14) 0.060 Uiso 1 calc R .
C17 C 0.9135(3) 0.7218(3) 0.34520(13) 0.0399(10) Uani 1 d . .
H17A H 0.8752(3) 0.7148(3) 0.36360(13) 0.048 Uiso 1 calc R .
C18 C 0.2279(2) 0.5928(3) 0.09244(13) 0.0360(9) Uani 1 d . .
C19 C 0.2792(3) 0.5995(4) 0.0628(2) 0.0651(15) Uani 1 d . .
H19A H 0.2545(3) 0.6181(4) 0.0343(2) 0.078 Uiso 1 calc R .
C20 C 0.3661(4) 0.5790(5) 0.0750(3) 0.104(3) Uani 1 d . .
H20A H 0.4009(4) 0.5845(5) 0.0549(3) 0.125 Uiso 1 calc R .
C21 C 0.4025(4) 0.5506(5) 0.1163(3) 0.102(2) Uani 1 d . .
H21A H 0.4623(4) 0.5377(5) 0.1243(3) 0.123 Uiso 1 calc R .
C22 C 0.3525(3) 0.5408(4) 0.1460(2) 0.074(2) Uani 1 d . .
H22A H 0.3772(3) 0.5199(4) 0.1742(2) 0.088 Uiso 1 calc R .
C23 C 0.2654(3) 0.5623(3) 0.13372(15) 0.0516(11) Uani 1 d . .
H23A H 0.2307(3) 0.5561(3) 0.15392(15) 0.062 Uiso 1 calc R .
C24 C 0.0748(2) 0.5664(3) 0.07794(11) 0.0287(8) Uani 1 d . .
C25 C 0.0869(3) 0.4558(3) 0.08201(14) 0.0392(10) Uani 1 d . .
H25A H 0.0922(3) 0.4361(3) 0.11205(14) 0.047 Uiso 1 calc R .
H25B H 0.1404(3) 0.4369(3) 0.07355(14) 0.047 Uiso 1 calc R .
C26 C 0.0109(3) 0.4024(3) 0.05376(13) 0.0416(10) Uani 1 d . .
H26A H 0.0181(3) 0.3305(3) 0.05783(13) 0.050 Uiso 1 calc R .
H26B H 0.0085(3) 0.4174(3) 0.02347(13) 0.050 Uiso 1 calc R .
C27 C -0.0724(3) 0.4351(3) 0.06534(13) 0.0396(10) Uani 1 d . .
H27A H -0.1220(3) 0.4080(3) 0.04441(13) 0.048 Uiso 1 calc R .
H27B H -0.0744(3) 0.4093(3) 0.09380(13) 0.048 Uiso 1 calc R .
C28 C -0.0785(2) 0.5470(3) 0.06562(11) 0.0314(9) Uani 1 d . .
C29 C -0.2314(3) 0.5628(3) 0.05951(15) 0.0449(10) Uani 1 d . .
C30 C -0.2483(3) 0.4862(3) 0.0856(2) 0.0535(12) Uani 1 d . .
H30A H -0.2023(3) 0.4540(3) 0.1044(2) 0.064 Uiso 1 calc R .
C31 C -0.3327(3) 0.4573(4) 0.0840(2) 0.074(2) Uani 1 d . .
H31A H -0.3438(3) 0.4052(4) 0.1015(2) 0.089 Uiso 1 calc R .
C32 C -0.3997(4) 0.5041(5) 0.0570(2) 0.092(2) Uani 1 d . .
H32A H -0.4568(4) 0.4834(5) 0.0557(2) 0.110 Uiso 1 calc R .
C33 C -0.3843(3) 0.5807(5) 0.0319(2) 0.094(2) Uani 1 d . .
H33A H -0.4309(3) 0.6133(5) 0.0136(2) 0.113 Uiso 1 calc R .
C34 C -0.3004(3) 0.6106(4) 0.0331(2) 0.071(2) Uani 1 d . .
H34A H -0.2902(3) 0.6638(4) 0.0158(2) 0.086 Uiso 1 calc R .
C35 C -0.1800(2) 0.8172(3) -0.01180(11) 0.0298(8) Uani 1 d . .
C36 C -0.2328(2) 0.8803(3) 0.00482(13) 0.0373(9) Uani 1 d . .
H36A H -0.2099(2) 0.9171(3) 0.02980(13) 0.045 Uiso 1 calc R .
C37 C -0.3193(3) 0.8892(3) -0.0152(2) 0.0526(12) Uani 1 d . .
H37A H -0.3550(3) 0.9324(3) -0.0039(2) 0.063 Uiso 1 calc R .
C38 C -0.3533(3) 0.8360(4) -0.0513(2) 0.0581(13) Uani 1 d . .
H38A H -0.4122(3) 0.8423(4) -0.0649(2) 0.070 Uiso 1 calc R .
C39 C -0.3015(3) 0.7735(4) -0.0677(2) 0.0631(14) Uani 1 d . .
H39A H -0.3249(3) 0.7368(4) -0.0927(2) 0.076 Uiso 1 calc R .
C40 C -0.2152(3) 0.7636(3) -0.04808(14) 0.0490(11) Uani 1 d . .
H40A H -0.1802(3) 0.7199(3) -0.05961(14) 0.059 Uiso 1 calc R .
C41 C -0.0293(2) 0.8353(2) -0.00736(11) 0.0231(8) Uani 1 d . .
C42 C -0.0470(2) 0.8887(3) -0.04994(11) 0.0298(8) Uani 1 d . .
H42A H -0.0670(2) 0.8405(3) -0.07304(11) 0.036 Uiso 1 calc R .
H42B H -0.0938(2) 0.9367(3) -0.05073(11) 0.036 Uiso 1 calc R .
C43 C 0.0310(2) 0.9424(3) -0.05821(12) 0.0338(9) Uani 1 d . .
H43A H 0.0422(2) 1.0016(3) -0.04000(12) 0.041 Uiso 1 calc R .
H43B H 0.0194(2) 0.9638(3) -0.08832(12) 0.041 Uiso 1 calc R .
C44 C 0.1098(2) 0.8756(3) -0.04873(11) 0.0297(8) Uani 1 d . .
H44A H 0.1016(2) 0.8204(3) -0.06924(11) 0.036 Uiso 1 calc R .
H44B H 0.1610(2) 0.9131(3) -0.05181(11) 0.036 Uiso 1 calc R .
C45 C 0.1230(2) 0.8364(2) -0.00402(11) 0.0244(8) Uani 1 d . .
C46 C 0.2783(2) 0.8224(3) 0.01427(12) 0.0337(9) Uani 1 d . .
C47 C 0.2976(3) 0.7874(4) -0.02323(14) 0.0506(11) Uani 1 d . .
H47A H 0.2538(3) 0.7608(4) -0.04520(14) 0.061 Uiso 1 calc R .
C48 C 0.3823(3) 0.7921(5) -0.0281(2) 0.073(2) Uani 1 d . .
H48A H 0.3954(3) 0.7683(5) -0.0536(2) 0.087 Uiso 1 calc R .
C49 C 0.4468(3) 0.8303(5) 0.0033(2) 0.072(2) Uani 1 d . .
H49A H 0.5039(3) 0.8325(5) -0.0005(2) 0.087 Uiso 1 calc R .
C50 C 0.4279(3) 0.8654(4) 0.0402(2) 0.0653(14) Uani 1 d . .
H50A H 0.4720(3) 0.8934(4) 0.0616(2) 0.078 Uiso 1 calc R .
C51 C 0.3450(3) 0.8600(3) 0.04616(13) 0.0474(11) Uani 1 d . .
H51A H 0.3332(3) 0.8821(3) 0.07220(13) 0.057 Uiso 1 calc R .
C52 C 0.2426(2) 0.8956(3) 0.13838(11) 0.0293(8) Uani 1 d . .
C53 C 0.2645(3) 0.9944(3) 0.13594(13) 0.0445(10) Uani 1 d . .
H53A H 0.2220(3) 1.0410(3) 0.12374(13) 0.053 Uiso 1 calc R .
C54 C 0.3499(3) 1.0245(3) 0.15159(15) 0.0539(12) Uani 1 d . .
H54A H 0.3647(3) 1.0918(3) 0.15026(15) 0.065 Uiso 1 calc R .
C55 C 0.4121(3) 0.9566(4) 0.16889(14) 0.0549(12) Uani 1 d . .
H55A H 0.4694(3) 0.9776(4) 0.17994(14) 0.066 Uiso 1 calc R .
C56 C 0.3913(3) 0.8583(3) 0.17017(14) 0.0485(11) Uani 1 d . .
H56A H 0.4345(3) 0.8115(3) 0.18122(14) 0.058 Uiso 1 calc R .
C57 C 0.3064(2) 0.8281(3) 0.15516(12) 0.0397(10) Uani 1 d . .
H57A H 0.2922(2) 0.7606(3) 0.15643(12) 0.048 Uiso 1 calc R .
C58 C 0.0910(2) 0.8846(2) 0.13724(10) 0.0252(8) Uani 1 d . .
C59 C 0.0982(2) 0.9533(3) 0.17498(12) 0.0342(9) Uani 1 d . .
H59A H 0.0900(2) 1.0219(3) 0.16469(12) 0.041 Uiso 1 calc R .
H59B H 0.1563(2) 0.9479(3) 0.19365(12) 0.041 Uiso 1 calc R .
C60 C 0.0313(2) 0.9284(3) 0.20050(12) 0.0415(10) Uani 1 d . .
H60A H 0.0442(2) 0.8635(3) 0.21429(12) 0.050 Uiso 1 calc R .
H60B H 0.0329(2) 0.9782(3) 0.22306(12) 0.050 Uiso 1 calc R .
C61 C -0.0571(2) 0.9266(3) 0.17087(13) 0.0418(10) Uani 1 d . .
H61A H -0.0741(2) 0.9943(3) 0.16138(13) 0.050 Uiso 1 calc R .
H61B H -0.0992(2) 0.9012(3) 0.18643(13) 0.050 Uiso 1 calc R .
C62 C -0.0581(2) 0.8623(2) 0.13223(11) 0.0276(8) Uani 1 d . .
C63 C -0.2093(2) 0.8253(3) 0.12004(13) 0.0385(9) Uani 1 d . .
C64 C -0.2469(3) 0.7442(4) 0.1349(2) 0.0599(13) Uani 1 d . .
H64A H -0.2166(3) 0.6838(4) 0.1397(2) 0.072 Uiso 1 calc R .
C65 C -0.3289(4) 0.7514(5) 0.1427(2) 0.083(2) Uani 1 d . .
H65A H -0.3541(4) 0.6958(5) 0.1527(2) 0.099 Uiso 1 calc R .
C66 C -0.3738(3) 0.8390(5) 0.1358(2) 0.077(2) Uani 1 d . .
H66A H -0.4293(3) 0.8436(5) 0.1415(2) 0.092 Uiso 1 calc R .
C67 C -0.3377(3) 0.9192(4) 0.1208(2) 0.0618(14) Uani 1 d . .
H67A H -0.3688(3) 0.9792(4) 0.1159(2) 0.074 Uiso 1 calc R .
C68 C -0.2556(3) 0.9134(3) 0.11262(13) 0.0462(11) Uani 1 d . .
H68A H -0.2313(3) 0.9691(3) 0.10207(13) 0.055 Uiso 1 calc R .
N1S N 1.2821(4) 0.3417(6) 0.2327(3) 0.131(3) Uani 1 d . .
C1S C 1.1932(5) 0.1787(5) 0.2352(3) 0.124(3) Uani 1 d . .
C2S C 1.2423(4) 0.2691(7) 0.2322(3) 0.110(3) Uani 1 d . .
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 N1 2.043(3) . y
Co1 Cl3 2.2536(12) . y
Co1 Cl1 2.2673(10) . y
Co1 Cl2 2.2789(11) . y
Co2 N10 1.972(3) . y
Co2 N4 1.974(3) . y
Co2 N8 2.028(3) . y
Co2 N9 2.108(3) . y
Co2 C45 2.514(3) . y
Co3 N7 2.027(3) . y
Co3 N12 2.032(3) . y
Co3 N5 2.063(3) . y
Co3 N6 2.168(3) . y
Co3 N11 2.347(3) . y
N1 C7 1.300(5) . ?
N1 C1 1.440(4) . ?
N2 C11 1.302(5) . ?
N2 C7 1.361(5) . ?
N3 C11 1.349(5) . ?
N3 C12 1.425(5) . ?
N4 C24 1.311(5) . ?
N4 C18 1.431(5) . ?
N5 C24 1.346(4) . ?
N5 C28 1.380(5) . ?
N6 C28 1.291(5) . ?
N6 C29 1.411(5) . ?
N7 C41 1.310(4) . ?
N7 C35 1.435(4) . ?
N8 C41 1.345(4) . ?
N8 C45 1.379(4) . ?
N9 C45 1.299(4) . ?
N9 C46 1.418(5) . ?
N10 C58 1.311(4) . ?
N10 C52 1.431(4) . ?
N11 C58 1.349(4) . ?
N11 C62 1.352(4) . ?
N12 C62 1.310(5) . ?
N12 C63 1.428(5) . ?
C1 C6 1.362(5) . ?
C1 C2 1.386(5) . ?
C2 C3 1.368(6) . ?
C3 C4 1.356(6) . ?
C4 C5 1.379(7) . ?
C5 C6 1.386(6) . ?
C7 C8 1.500(5) . ?
C8 C9 1.516(6) . ?
C9 C10 1.501(6) . ?
C10 C11 1.491(5) . ?
C12 C13 1.379(5) . ?
C12 C17 1.392(5) . ?
C13 C14 1.377(5) . ?
C14 C15 1.381(6) . ?
C15 C16 1.376(6) . ?
C16 C17 1.367(6) . ?
C18 C23 1.380(6) . ?
C18 C19 1.382(6) . ?
C19 C20 1.373(7) . ?
C20 C21 1.367(10) . ?
C21 C22 1.373(9) . ?
C22 C23 1.379(6) . ?
C24 C25 1.505(5) . ?
C25 C26 1.514(5) . ?
C26 C27 1.516(5) . ?
C27 C28 1.511(5) . ?
C29 C34 1.380(6) . ?
C29 C30 1.390(6) . ?
C30 C31 1.382(6) . ?
C31 C32 1.361(8) . ?
C32 C33 1.363(8) . ?
C33 C34 1.383(7) . ?
C35 C40 1.372(5) . ?
C35 C36 1.380(5) . ?
C36 C37 1.381(6) . ?
C37 C38 1.361(7) . ?
C38 C39 1.360(7) . ?
C39 C40 1.377(6) . ?
C41 C42 1.507(5) . ?
C42 C43 1.507(5) . ?
C43 C44 1.515(5) . ?
C44 C45 1.491(5) . ?
C46 C47 1.383(6) . ?
C46 C51 1.387(6) . ?
C47 C48 1.388(6) . ?
C48 C49 1.360(7) . ?
C49 C50 1.363(7) . ?
C50 C51 1.373(6) . ?
C52 C57 1.377(5) . ?
C52 C53 1.383(5) . ?
C53 C54 1.392(6) . ?
C54 C55 1.367(6) . ?
C55 C56 1.369(6) . ?
C56 C57 1.383(6) . ?
C58 C59 1.503(5) . ?
C59 C60 1.514(5) . ?
C60 C61 1.503(5) . ?
C61 C62 1.504(5) . ?
C63 C64 1.379(6) . ?
C63 C68 1.388(6) . ?
C64 C65 1.381(7) . ?
C65 C66 1.370(8) . ?
C66 C67 1.361(8) . ?
C67 C68 1.386(6) . ?
N1S C2S 1.162(10) . ?
C1S C2S 1.461(12) . ?
