#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061900.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_4061900
loop_
_publ_author_name
'Termaten, Arjan T.'
'Aktas, Halil'
'Schakel, Marius'
'Ehlers, Andreas W.'
'Lutz, Martin'
'Spek, Anthony L.'
'Lammertsma, Koop'
_publ_section_title
;
Terminal Phosphinidene Complexes CpR(L)M=PAr of the Group 9
Transition Metals Co, Rh, and Ir. Synthesis, Structures, and Properties
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C41 H49 Co P2, C5 H12'
_chemical_formula_sum            'C46 H61 Co P2'
_chemical_formula_weight         734.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.8431(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4679(4)
_cell_length_b                   11.2656(3)
_cell_length_c                   26.2346(5)
_cell_measurement_temperature    150(2)
_cell_volume                     4184.93(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.166
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.23840(2) 0.11438(3) 0.159725(18) 0.02446(12) Uani 1 1 d . . .
P1 P 0.25542(5) 0.20583(6) 0.23595(4) 0.02489(18) Uani 1 1 d . . .
P2 P 0.13949(5) 0.25096(6) 0.09519(3) 0.02367(18) Uani 1 1 d . . .
C1 C 0.33792(18) 0.1208(2) 0.30955(13) 0.0239(6) Uani 1 1 d . . .
C2 C 0.43727(18) 0.1415(2) 0.34635(13) 0.0268(7) Uani 1 1 d . . .
C3 C 0.49752(19) 0.0527(2) 0.38722(13) 0.0303(7) Uani 1 1 d . . .
H3 H 0.5637 0.0645 0.4098 0.036 Uiso 1 1 calc R . .
C4 C 0.4658(2) -0.0524(3) 0.39660(13) 0.0304(7) Uani 1 1 d . . .
C5 C 0.36964(19) -0.0598(2) 0.36862(14) 0.0301(7) Uani 1 1 d . . .
H5 H 0.3468 -0.1267 0.3780 0.036 Uiso 1 1 calc R . .
C6 C 0.30484(18) 0.0253(2) 0.32770(13) 0.0257(6) Uani 1 1 d . . .
C7 C 0.48142(19) 0.2596(3) 0.34462(14) 0.0320(7) Uani 1 1 d . . .
C8 C 0.5859(2) 0.2704(3) 0.40190(15) 0.0449(9) Uani 1 1 d . . .
H8A H 0.6119 0.3455 0.3995 0.067 Uiso 1 1 calc R . .
H8B H 0.6221 0.2041 0.4018 0.067 Uiso 1 1 calc R . .
H8C H 0.5899 0.2684 0.4407 0.067 Uiso 1 1 calc R . .
C9 C 0.4305(2) 0.3656(3) 0.34917(17) 0.0476(9) Uani 1 1 d . . .
H9A H 0.4586 0.4397 0.3478 0.071 Uiso 1 1 calc R . .
H9B H 0.4369 0.3613 0.3888 0.071 Uiso 1 1 calc R . .
H9C H 0.3634 0.3635 0.3138 0.071 Uiso 1 1 calc R . .
C10 C 0.4798(2) 0.2713(3) 0.28604(15) 0.0386(8) Uani 1 1 d . . .
H10A H 0.5082 0.3472 0.2872 0.058 Uiso 1 1 calc R . .
H10B H 0.4144 0.2683 0.2484 0.058 Uiso 1 1 calc R . .
H10C H 0.5158 0.2060 0.2848 0.058 Uiso 1 1 calc R . .
C11 C 0.5320(2) -0.1550(3) 0.43692(15) 0.0391(8) Uani 1 1 d . . .
C12 C 0.6354(2) -0.1227(4) 0.47089(19) 0.0719(13) Uani 1 1 d . . .
H12A H 0.6472 -0.0991 0.4401 0.108 Uiso 1 1 calc R . .
H12B H 0.6748 -0.1915 0.4947 0.108 Uiso 1 1 calc R . .
H12C H 0.6511 -0.0566 0.4998 0.108 Uiso 1 1 calc R . .
C13 C 0.5162(3) -0.1919(3) 0.48610(17) 0.0614(11) Uani 1 1 d . . .
H13A H 0.4499 -0.2138 0.4651 0.092 Uiso 1 1 calc R . .
H13B H 0.5322 -0.1256 0.5149 0.092 Uiso 1 1 calc R . .
H13C H 0.5566 -0.2601 0.5099 0.092 Uiso 1 1 calc R . .
C14 C 0.5091(3) -0.2604(3) 0.39303(18) 0.0665(11) Uani 1 1 d . . .
H14A H 0.4427 -0.2827 0.3714 0.100 Uiso 1 1 calc R . .
H14B H 0.5495 -0.3279 0.4177 0.100 Uiso 1 1 calc R . .
H14C H 0.5206 -0.2378 0.3619 0.100 Uiso 1 1 calc R . .
C15 C 0.20145(19) 0.0132(2) 0.30654(13) 0.0287(7) Uani 1 1 d . . .
C16 C 0.1958(2) -0.0651(3) 0.35233(15) 0.0398(8) Uani 1 1 d . . .
H16A H 0.1299 -0.0713 0.3378 0.060 Uiso 1 1 calc R . .
H16B H 0.2337 -0.0296 0.3944 0.060 Uiso 1 1 calc R . .
H16C H 0.2202 -0.1445 0.3540 0.060 Uiso 1 1 calc R . .
C17 C 0.1362(2) -0.0431(3) 0.24098(14) 0.0384(8) Uani 1 1 d . . .
H17A H 0.0722 -0.0498 0.2299 0.058 Uiso 1 1 calc R . .
H17B H 0.1597 -0.1223 0.2413 0.058 Uiso 1 1 calc R . .
H17C H 0.1351 0.0068 0.2100 0.058 Uiso 1 1 calc R . .
C18 C 0.1632(2) 0.1353(3) 0.30766(15) 0.0381(8) Uani 1 1 d . . .
H18A H 0.0982 0.1268 0.2946 0.057 Uiso 1 1 calc R . .
H18B H 0.1642 0.1891 0.2787 0.057 Uiso 1 1 calc R . .
H18C H 0.2027 0.1679 0.3504 0.057 Uiso 1 1 calc R . .
C19 C 0.3480(2) -0.0025(3) 0.20414(17) 0.0477(9) Uani 1 1 d . . .
H19 H 0.3964 0.0014 0.2480 0.057 Uiso 1 1 calc R . .
C20 C 0.2653(3) -0.0648(3) 0.1761(2) 0.0556(11) Uani 1 1 d . . .
H20 H 0.2473 -0.1121 0.1974 0.067 Uiso 1 1 calc R . .
C21 C 0.2119(2) -0.0476(3) 0.1114(2) 0.0587(12) Uani 1 1 d . . .
H21 H 0.1513 -0.0798 0.0807 0.070 Uiso 1 1 calc R . .
C22 C 0.2657(3) 0.0270(3) 0.10021(17) 0.0523(10) Uani 1 1 d . . .
H22 H 0.2476 0.0539 0.0603 0.063 Uiso 1 1 calc R . .
C23 C 0.3491(2) 0.0540(3) 0.15734(19) 0.0475(9) Uani 1 1 d . . .
H23 H 0.3984 0.1025 0.1636 0.057 Uiso 1 1 calc R . .
C24 C 0.18717(19) 0.4008(2) 0.12095(13) 0.0249(6) Uani 1 1 d . . .
C25 C 0.28115(19) 0.4170(2) 0.14318(13) 0.0301(7) Uani 1 1 d . . .
H25 H 0.3156 0.3520 0.1429 0.036 Uiso 1 1 calc R . .
C26 C 0.3246(2) 0.5254(3) 0.16543(15) 0.0368(8) Uani 1 1 d . . .
H26 H 0.3885 0.5351 0.1801 0.044 Uiso 1 1 calc R . .
C27 C 0.2754(2) 0.6205(3) 0.16642(15) 0.0415(8) Uani 1 1 d . . .
H27 H 0.3054 0.6954 0.1819 0.050 Uiso 1 1 calc R . .
C28 C 0.1827(2) 0.6060(3) 0.14485(15) 0.0393(8) Uani 1 1 d . . .
H28 H 0.1491 0.6711 0.1459 0.047 Uiso 1 1 calc R . .
C29 C 0.1379(2) 0.4970(2) 0.12157(14) 0.0316(7) Uani 1 1 d . . .
H29 H 0.0736 0.4882 0.1061 0.038 Uiso 1 1 calc R . .
C30 C 0.02047(18) 0.2594(2) 0.07691(13) 0.0258(6) Uani 1 1 d . . .
C31 C 0.0028(2) 0.2107(3) 0.11740(15) 0.0363(7) Uani 1 1 d . . .
H31 H 0.0528 0.1742 0.1553 0.044 Uiso 1 1 calc R . .
C32 C -0.0869(2) 0.2143(3) 0.10342(16) 0.0462(9) Uani 1 1 d . . .
H32 H -0.0981 0.1804 0.1317 0.055 Uiso 1 1 calc R . .
C33 C -0.1600(2) 0.2670(3) 0.04867(16) 0.0411(8) Uani 1 1 d . . .
H33 H -0.2216 0.2690 0.0389 0.049 Uiso 1 1 calc R . .
C34 C -0.1433(2) 0.3165(3) 0.00841(15) 0.0420(8) Uani 1 1 d . . .
H34 H -0.1934 0.3537 -0.0292 0.050 Uiso 1 1 calc R . .
C35 C -0.0540(2) 0.3127(3) 0.02220(14) 0.0386(8) Uani 1 1 d . . .
H35 H -0.0433 0.3472 -0.0062 0.046 Uiso 1 1 calc R . .
C36 C 0.10790(18) 0.2456(2) 0.01494(13) 0.0263(6) Uani 1 1 d . . .
C37 C 0.12631(19) 0.3372(3) -0.01163(14) 0.0314(7) Uani 1 1 d . . .
H37 H 0.1572 0.4069 0.0121 0.038 Uiso 1 1 calc R . .
C38 C 0.0999(2) 0.3280(3) -0.07282(15) 0.0404(8) Uani 1 1 d . . .
H38 H 0.1132 0.3913 -0.0905 0.048 Uiso 1 1 calc R . .
C39 C 0.0548(2) 0.2278(3) -0.10789(15) 0.0449(9) Uani 1 1 d . . .
H39 H 0.0371 0.2217 -0.1496 0.054 Uiso 1 1 calc R . .
C40 C 0.0353(2) 0.1367(3) -0.08227(15) 0.0445(8) Uani 1 1 d . . .
H40 H 0.0039 0.0675 -0.1064 0.053 Uiso 1 1 calc R . .
C41 C 0.0613(2) 0.1456(3) -0.02149(14) 0.0389(8) Uani 1 1 d . . .
H41 H 0.0472 0.0823 -0.0043 0.047 Uiso 1 1 calc R . .
C42A C 0.3473(6) 0.5104(8) 0.4641(3) 0.093(3) Uiso 0.580(5) 1 d PD A 1
H42A H 0.3998 0.5633 0.4933 0.139 Uiso 0.580(5) 1 calc PR A 1
H42B H 0.3720 0.4318 0.4650 0.139 Uiso 0.580(5) 1 calc PR A 1
H42C H 0.3045 0.5036 0.4767 0.139 Uiso 0.580(5) 1 calc PR A 1
C43A C 0.2958(5) 0.5588(6) 0.4005(3) 0.082(3) Uiso 0.580(5) 1 d PD A 1
H43A H 0.3414 0.5686 0.3900 0.098 Uiso 0.580(5) 1 calc PR A 1
H43B H 0.2736 0.6392 0.4014 0.098 Uiso 0.580(5) 1 calc PR A 1
C44A C 0.2140(4) 0.4924(6) 0.3488(2) 0.0567(19) Uiso 0.580(5) 1 d PD A 1
H44A H 0.2369 0.4138 0.3462 0.068 Uiso 0.580(5) 1 calc PR A 1
H44B H 0.1702 0.4782 0.3605 0.068 Uiso 0.580(5) 1 calc PR A 1
C45A C 0.1594(6) 0.5451(8) 0.2857(3) 0.098(3) Uiso 0.580(5) 1 d PD A 1
H45A H 0.1313 0.6200 0.2874 0.117 Uiso 0.580(5) 1 calc PR A 1
H45B H 0.2041 0.5663 0.2756 0.117 Uiso 0.580(5) 1 calc PR A 1
C46A C 0.0841(4) 0.4745(6) 0.2340(3) 0.067(2) Uiso 0.580(5) 1 d PD A 1
H46A H 0.0533 0.5200 0.1949 0.100 Uiso 0.580(5) 1 calc PR A 1
H46B H 0.0377 0.4545 0.2423 0.100 Uiso 0.580(5) 1 calc PR A 1
H46C H 0.1106 0.4013 0.2301 0.100 Uiso 0.580(5) 1 calc PR A 1
C42B C 0.2929(7) 0.4723(8) 0.4602(4) 0.067(3) Uiso 0.420(5) 1 d PD A 2
H42D H 0.2760 0.4037 0.4747 0.101 Uiso 0.420(5) 1 calc PR A 2
H42E H 0.2737 0.5454 0.4701 0.101 Uiso 0.420(5) 1 calc PR A 2
H42F H 0.3614 0.4733 0.4815 0.101 Uiso 0.420(5) 1 calc PR A 2
C43B C 0.2450(7) 0.4642(8) 0.3926(4) 0.082(4) Uiso 0.420(5) 1 d PD A 2
H43C H 0.1764 0.4576 0.3726 0.099 Uiso 0.420(5) 1 calc PR A 2
H43D H 0.2650 0.3892 0.3840 0.099 Uiso 0.420(5) 1 calc PR A 2
C44B C 0.2587(6) 0.5598(8) 0.3611(3) 0.061(3) Uiso 0.420(5) 1 d PD A 2
H44C H 0.2429 0.6350 0.3726 0.073 Uiso 0.420(5) 1 calc PR A 2
H44D H 0.3270 0.5628 0.3799 0.073 Uiso 0.420(5) 1 calc PR A 2
C45B C 0.2092(6) 0.5607(11) 0.2936(4) 0.093(4) Uiso 0.420(5) 1 d PD A 2
H45C H 0.2266 0.4870 0.2822 0.112 Uiso 0.420(5) 1 calc PR A 2
H45D H 0.2346 0.6277 0.2834 0.112 Uiso 0.420(5) 1 calc PR A 2
C46B C 0.1068(6) 0.5699(10) 0.2524(4) 0.073(3) Uiso 0.420(5) 1 d PD A 2
H46D H 0.0851 0.5665 0.2085 0.109 Uiso 0.420(5) 1 calc PR A 2
H46E H 0.0873 0.6453 0.2601 0.109 Uiso 0.420(5) 1 calc PR A 2
H46F H 0.0791 0.5040 0.2608 0.109 Uiso 0.420(5) 1 calc PR A 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 C19 2.036(3) . ?
Co1 C20 2.060(3) . ?
Co1 C23 2.084(3) . ?
Co1 P1 2.1102(8) . ?
Co1 C21 2.114(3) . ?
Co1 C22 2.123(3) . ?
Co1 P2 2.1893(8) . ?
P1 C1 1.861(3) . ?
P2 C24 1.828(3) . ?
P2 C36 1.838(3) . ?
P2 C30 1.842(3) . ?
C1 C2 1.427(4) . ?
C1 C6 1.428(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.552(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C11 1.536(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C15 1.554(4) . ?
C7 C10 1.526(4) . ?
C7 C9 1.535(4) . ?
C7 C8 1.546(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(4) . ?
C11 C13 1.526(4) . ?
C11 C14 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.537(4) . ?
C15 C16 1.540(4) . ?
C15 C17 1.538(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.369(5) . ?
C19 C23 1.393(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.413(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.389(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 C35 1.388(4) . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.385(4) . ?
C36 C41 1.391(4) . ?
C37 C38 1.391(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42A C43A 1.459(6) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.474(6) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.468(6) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.453(6) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C42B C43B 1.455(7) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.459(7) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.445(6) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.453(7) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
