#------------------------------------------------------------------------------
#$Date: 2015-03-09 23:50:36 +0200 (Mon, 09 Mar 2015) $
#$Revision: 133714 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063095.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_4063095
loop_
_publ_author_name
'Jimenez-Tenorio, Manuel'
'Puerta, M. Carmen'
'Salcedo, Isabel'
'Valerga, Pedro'
'Costa, Sandra I.'
'Silva, Leonel C.'
'Gomes, Pedro T.'
_publ_section_title
;
Cationic Nickel Complexes Containing Bulky Phosphine Ligands: 
Catalyst Precursors for Styrene Polymerization
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3139
_journal_page_last               3146
_journal_paper_doi               10.1021/om049883j
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C28 H45 P2 Ni +, C24 H20 B -'
_chemical_formula_sum            'C52 H65 B Ni P2'
_chemical_formula_weight         821.50
_chemical_name_common
'[Ni(η³-CH₂C(Me)CH₂)(PⁱPr₂Ph)₂[BPh₄]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.09(2)
_cell_angle_beta                 94.25(2)
_cell_angle_gamma                101.47(2)
_cell_formula_units_Z            2
_cell_length_a                   13.233(3)
_cell_length_b                   14.501(6)
_cell_length_c                   12.416(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2234.4(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.221
_cod_database_code               4063095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.15714(5) 0.22138(5) 0.21751(5) 0.0359(2) Uani 1 1 d . . .
P1 P 0.31629(10) 0.18981(10) 0.21180(11) 0.0383(3) Uani 1 1 d . . .
P2 P 0.13342(10) 0.32991(9) 0.11325(10) 0.0366(3) Uani 1 1 d . . .
C1 C 0.0114(5) 0.2226(5) 0.2588(5) 0.0572(16) Uani 1 1 d . . .
H1A H 0.0059 0.2730 0.3255 0.069 Uiso 1 1 calc R . .
H1B H -0.0431 0.2118 0.1971 0.069 Uiso 1 1 calc R . .
C2 C 0.0393(5) 0.1378(5) 0.2767(5) 0.0562(16) Uani 1 1 d . . .
C3 C 0.1290(5) 0.1468(5) 0.3435(5) 0.0625(17) Uani 1 1 d . . .
H3A H 0.1555 0.0880 0.3360 0.075 Uiso 1 1 calc R . .
H3B H 0.1363 0.1873 0.4206 0.075 Uiso 1 1 calc R . .
C4 C -0.0143(6) 0.0440(6) 0.2054(7) 0.096(3) Uani 1 1 d . . .
H4A H -0.0604 0.0523 0.1470 0.144 Uiso 1 1 calc R . .
H4B H -0.0537 0.0077 0.2489 0.144 Uiso 1 1 calc R . .
H4C H 0.0353 0.0089 0.1723 0.144 Uiso 1 1 calc R . .
C5 C 0.3386(5) 0.0867(4) 0.2756(5) 0.0510(14) Uani 1 1 d . . .
H5 H 0.3195 0.1034 0.3520 0.061 Uiso 1 1 calc R . .
C6 C 0.4526(5) 0.0782(6) 0.2875(7) 0.076(2) Uani 1 1 d . . .
H6A H 0.4960 0.1405 0.3294 0.113 Uiso 1 1 calc R . .
H6B H 0.4736 0.0586 0.2142 0.113 Uiso 1 1 calc R . .
H6C H 0.4594 0.0301 0.3264 0.113 Uiso 1 1 calc R . .
C7 C 0.2731(6) -0.0056(5) 0.2169(7) 0.079(2) Uani 1 1 d . . .
H7A H 0.2027 0.0014 0.2060 0.118 Uiso 1 1 calc R . .
H7B H 0.2767 -0.0514 0.2599 0.118 Uiso 1 1 calc R . .
H7C H 0.2956 -0.0292 0.1451 0.118 Uiso 1 1 calc R . .
C8 C 0.4208(4) 0.2884(4) 0.2842(5) 0.0529(15) Uani 1 1 d . . .
H8 H 0.4847 0.2639 0.2832 0.063 Uiso 1 1 calc R . .
C9 C 0.3977(6) 0.3149(5) 0.4024(5) 0.077(2) Uani 1 1 d . . .
H9A H 0.3951 0.2596 0.4319 0.115 Uiso 1 1 calc R . .
H9B H 0.3319 0.3332 0.4042 0.115 Uiso 1 1 calc R . .
H9C H 0.4513 0.3690 0.4473 0.115 Uiso 1 1 calc R . .
C10 C 0.4355(5) 0.3744(5) 0.2260(6) 0.0711(19) Uani 1 1 d . . .
H10A H 0.4506 0.3504 0.1507 0.107 Uiso 1 1 calc R . .
H10B H 0.4920 0.4269 0.2682 0.107 Uiso 1 1 calc R . .
H10C H 0.3728 0.3980 0.2239 0.107 Uiso 1 1 calc R . .
C11 C 0.3534(4) 0.1542(4) 0.0767(4) 0.0463(13) Uani 1 1 d . . .
C12 C 0.2787(5) 0.0981(4) -0.0052(5) 0.0548(15) Uani 1 1 d . . .
H12 H 0.2102 0.0821 0.0087 0.066 Uiso 1 1 calc R . .
C13 C 0.3040(7) 0.0661(6) -0.1056(6) 0.089(3) Uani 1 1 d . . .
H13 H 0.2516 0.0276 -0.1629 0.107 Uiso 1 1 calc R . .
C14 C 0.4019(8) 0.0857(7) -0.1310(6) 0.093(3) Uani 1 1 d . . .
H14 H 0.4155 0.0608 -0.2040 0.112 Uiso 1 1 calc R . .
C15 C 0.4783(6) 0.1405(7) -0.0519(7) 0.086(2) Uani 1 1 d . . .
H15 H 0.5465 0.1548 -0.0671 0.103 Uiso 1 1 calc R . .
C16 C 0.4535(5) 0.1742(5) 0.0501(5) 0.0614(17) Uani 1 1 d . . .
H16 H 0.5062 0.2134 0.1068 0.074 Uiso 1 1 calc R . .
C17 C 0.1144(5) 0.4444(4) 0.1935(4) 0.0501(14) Uani 1 1 d . . .
H17 H 0.1319 0.4917 0.1503 0.060 Uiso 1 1 calc R . .
C18 C 0.1922(5) 0.4757(4) 0.2964(5) 0.0654(18) Uani 1 1 d . . .
H18A H 0.2610 0.4898 0.2760 0.098 Uiso 1 1 calc R . .
H18B H 0.1860 0.4240 0.3323 0.098 Uiso 1 1 calc R . .
H18C H 0.1798 0.5334 0.3474 0.098 Uiso 1 1 calc R . .
C19 C 0.0041(6) 0.4447(5) 0.2226(6) 0.074(2) Uani 1 1 d . . .
H19A H -0.0444 0.4203 0.1547 0.111 Uiso 1 1 calc R . .
H19B H 0.0001 0.5105 0.2601 0.111 Uiso 1 1 calc R . .
H19C H -0.0125 0.4036 0.2712 0.111 Uiso 1 1 calc R . .
C20 C 0.0144(4) 0.2908(4) 0.0149(5) 0.0524(14) Uani 1 1 d . . .
H20 H -0.0425 0.2947 0.0609 0.063 Uiso 1 1 calc R . .
C21 C -0.0011(5) 0.1896(5) -0.0468(6) 0.0709(19) Uani 1 1 d . . .
H21A H 0.0149 0.1526 0.0034 0.106 Uiso 1 1 calc R . .
H21B H 0.0438 0.1835 -0.1044 0.106 Uiso 1 1 calc R . .
H21C H -0.0722 0.1650 -0.0808 0.106 Uiso 1 1 calc R . .
C22 C 0.0054(6) 0.3623(5) -0.0630(6) 0.075(2) Uani 1 1 d . . .
H22A H 0.0204 0.4290 -0.0167 0.113 Uiso 1 1 calc R . .
H22B H -0.0638 0.3454 -0.1025 0.113 Uiso 1 1 calc R . .
H22C H 0.0543 0.3552 -0.1163 0.113 Uiso 1 1 calc R . .
C23 C 0.2322(4) 0.3707(4) 0.0244(4) 0.0402(12) Uani 1 1 d . . .
C24 C 0.2536(4) 0.3044(4) -0.0585(4) 0.0495(14) Uani 1 1 d . . .
H24 H 0.2209 0.2390 -0.0704 0.059 Uiso 1 1 calc R . .
C25 C 0.3240(5) 0.3293(5) -0.1292(5) 0.0628(17) Uani 1 1 d . . .
H25 H 0.3354 0.2792 -0.1878 0.075 Uiso 1 1 calc R . .
C26 C 0.3773(5) 0.4223(5) -0.1182(6) 0.0644(17) Uani 1 1 d . . .
H26 H 0.4235 0.4370 -0.1675 0.077 Uiso 1 1 calc R . .
C27 C 0.3595(5) 0.4888(5) -0.0345(6) 0.0633(17) Uani 1 1 d . . .
H27 H 0.3950 0.5536 -0.0214 0.076 Uiso 1 1 calc R . .
C28 C 0.2870(4) 0.4648(4) 0.0374(5) 0.0525(14) Uani 1 1 d . . .
H28 H 0.2759 0.5149 0.0962 0.063 Uiso 1 1 calc R . .
C29 C -0.2775(4) 0.2529(4) 0.6043(4) 0.0408(12) Uani 1 1 d . . .
C30 C -0.2456(4) 0.2613(4) 0.7150(5) 0.0473(13) Uani 1 1 d . . .
H30 H -0.1806 0.2500 0.7335 0.057 Uiso 1 1 calc R . .
C31 C -0.3028(5) 0.2846(4) 0.7963(5) 0.0614(16) Uani 1 1 d . . .
H31 H -0.2772 0.2903 0.8701 0.074 Uiso 1 1 calc R . .
C32 C -0.4012(5) 0.3008(5) 0.7724(6) 0.0665(18) Uani 1 1 d . . .
H32 H -0.4421 0.3162 0.8294 0.080 Uiso 1 1 calc R . .
C33 C -0.4364(5) 0.2938(5) 0.6635(6) 0.072(2) Uani 1 1 d . . .
H33 H -0.5009 0.3061 0.6454 0.087 Uiso 1 1 calc R . .
C34 C -0.3769(5) 0.2690(5) 0.5841(5) 0.0613(17) Uani 1 1 d . . .
H34 H -0.4032 0.2619 0.5101 0.074 Uiso 1 1 calc R . .
C35 C -0.0852(4) 0.2653(4) 0.5486(4) 0.0395(12) Uani 1 1 d . . .
C36 C -0.0258(4) 0.2255(4) 0.6204(4) 0.0485(13) Uani 1 1 d . . .
H36 H -0.0587 0.1710 0.6411 0.058 Uiso 1 1 calc R . .
C37 C 0.0768(5) 0.2652(5) 0.6587(5) 0.0550(15) Uani 1 1 d . . .
H37 H 0.1131 0.2385 0.7054 0.066 Uiso 1 1 calc R . .
C38 C 0.1279(5) 0.3476(5) 0.6267(5) 0.0577(16) Uani 1 1 d . . .
H38 H 0.1981 0.3749 0.6522 0.069 Uiso 1 1 calc R . .
C39 C 0.0726(4) 0.3888(4) 0.5563(5) 0.0552(15) Uani 1 1 d . . .
H39 H 0.1064 0.4434 0.5362 0.066 Uiso 1 1 calc R . .
C40 C -0.0299(4) 0.3484(4) 0.5181(4) 0.0442(13) Uani 1 1 d . . .
H40 H -0.0651 0.3755 0.4709 0.053 Uiso 1 1 calc R . .
C41 C -0.2416(4) 0.2527(4) 0.3905(4) 0.0397(12) Uani 1 1 d . . .
C42 C -0.2502(4) 0.1942(4) 0.2891(5) 0.0481(13) Uani 1 1 d . . .
H42 H -0.2423 0.1306 0.2810 0.058 Uiso 1 1 calc R . .
C43 C -0.2709(5) 0.2232(6) 0.1913(5) 0.0653(18) Uani 1 1 d . . .
H43 H -0.2766 0.1768 0.1222 0.078 Uiso 1 1 calc R . .
C44 C -0.2832(5) 0.3146(6) 0.1904(7) 0.076(2) Uani 1 1 d . . .
H44 H -0.2957 0.3313 0.1241 0.091 Uiso 1 1 calc R . .
C45 C -0.2761(5) 0.3764(5) 0.2893(7) 0.071(2) Uani 1 1 d . . .
H45 H -0.2835 0.4400 0.2961 0.085 Uiso 1 1 calc R . .
C46 C -0.2568(5) 0.3448(4) 0.3871(6) 0.0615(17) Uani 1 1 d . . .
H46 H -0.2539 0.3905 0.4562 0.074 Uiso 1 1 calc R . .
C47 C -0.2309(4) 0.1000(4) 0.4825(4) 0.0387(12) Uani 1 1 d . . .
C48 C -0.1553(5) 0.0503(4) 0.4533(5) 0.0487(14) Uani 1 1 d . . .
H48 H -0.0875 0.0852 0.4569 0.058 Uiso 1 1 calc R . .
C49 C -0.1771(5) -0.0490(4) 0.4192(5) 0.0587(16) Uani 1 1 d . . .
H49 H -0.1251 -0.0823 0.3985 0.070 Uiso 1 1 calc R . .
C50 C -0.2779(6) -0.0999(4) 0.4157(4) 0.0572(16) Uani 1 1 d . . .
H50 H -0.2930 -0.1681 0.3934 0.069 Uiso 1 1 calc R . .
C51 C -0.3547(5) -0.0538(4) 0.4435(5) 0.0554(15) Uani 1 1 d . . .
H51 H -0.4227 -0.0890 0.4383 0.066 Uiso 1 1 calc R . .
C52 C -0.3304(4) 0.0449(4) 0.4792(4) 0.0470(13) Uani 1 1 d . . .
H52 H -0.3823 0.0775 0.5026 0.056 Uiso 1 1 calc R . .
B1 B -0.2084(5) 0.2187(4) 0.5071(5) 0.0401(13) Uani 1 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
Ni1 C1 2.035(5) . ?
Ni1 C2 2.079(5) . ?
Ni1 C3 2.137(6) . ?
Ni1 P1 2.2447(16) . ?
Ni1 P2 2.3342(16) . ?
P1 C8 1.768(5) . ?
P1 C11 1.758(5) . ?
P1 C5 1.925(6) . ?
P2 C17 1.776(5) . ?
P2 C20 1.814(6) . ?
P2 C23 1.877(5) . ?
C1 C2 1.417(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.361(9) . ?
C2 C4 1.426(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.418(9) . ?
C5 C6 1.537(8) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.488(9) . ?
C8 C10 1.583(9) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.333(8) . ?
C11 C16 1.382(8) . ?
C12 C13 1.305(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.322(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.324(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.488(8) . ?
C17 C19 1.530(9) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.432(8) . ?
C20 C22 1.606(9) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.304(7) . ?
C23 C28 1.373(7) . ?
C24 C25 1.386(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.292(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.397(8) . ?
C29 C30 1.374(8) . ?
C29 B1 1.604(8) . ?
C30 C31 1.321(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.328(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.436(7) . ?
C35 C36 1.446(7) . ?
C35 B1 1.623(8) . ?
C36 C37 1.361(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.417(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.417(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.304(7) . ?
C41 C46 1.401(8) . ?
C41 B1 1.701(8) . ?
C42 C43 1.410(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.302(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.428(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.362(7) . ?
C47 C52 1.390(7) . ?
C47 B1 1.628(8) . ?
C48 C49 1.355(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.342(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.347(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
