#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062473.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_4062473
loop_
_publ_author_name
'Groux, Laurent F.'
'Zargarian, Davit'
_publ_section_title
;
 Aminoalkyl-Substituted Indenylnickel(II) Complexes
 (η³:η⁰-Ind(CH₂)₂NMe₂)Ni(PR₃)X and
 [(η³:η¹-Ind(CH₂)₂NMe₂)Ni(PR₃)][BPh₄]:
 Influence of the Phosphine in Ligand Exchange and Polymerization Reactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4759
_journal_page_last               4769
_journal_paper_doi               10.1021/om0341348
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C35 H41 N Ni P'
_chemical_formula_sum            'C35 H41 N Ni P'
_chemical_formula_weight         565.368
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.748(3)
_cell_angle_beta                 103.145(2)
_cell_angle_gamma                106.493(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3419(3)
_cell_length_b                   12.8669(5)
_cell_length_c                   13.9322(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1521.01(10)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.2345
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062473
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.18396(3) 0.76927(2) 0.741957(19) 0.03087(9) Uani 1 d . .
P P 0.12305(4) 0.65666(3) 0.83467(3) 0.02845(10) Uani 1 d . .
N N 0.20989(16) 1.03108(12) 0.44594(10) 0.0359(3) Uani 1 d . .
C1 C 0.24990(19) 0.90359(14) 0.67576(12) 0.0338(3) Uani 1 d . .
C2 C 0.38050(19) 0.87099(14) 0.71476(13) 0.0367(4) Uani 1 d . .
H2 H 0.4441 0.8453 0.6746 0.044 Uiso 1 calc R .
C3 C 0.40666(18) 0.88318(14) 0.82015(13) 0.0345(3) Uani 1 d . .
H3 H 0.4907 0.8665 0.8661 0.041 Uiso 1 calc R .
C3A C 0.30458(18) 0.93813(13) 0.85134(12) 0.0314(3) Uani 1 d . .
C4 C 0.28292(19) 0.97303(14) 0.94633(12) 0.0359(4) Uani 1 d . .
H4 H 0.3415 0.9607 1.0053 0.043 Uiso 1 calc R .
C5 C 0.1747(2) 1.02539(15) 0.95107(14) 0.0420(4) Uani 1 d . .
H5 H 0.1612 1.0504 1.0144 0.050 Uiso 1 calc R .
C6 C 0.0834(2) 1.04259(15) 0.86357(15) 0.0436(4) Uani 1 d . .
H6 H 0.0115 1.0799 0.8695 0.052 Uiso 1 calc R .
C7 C 0.0980(2) 1.00539(14) 0.76931(13) 0.0373(4) Uani 1 d . .
H7 H 0.0343 1.0147 0.7108 0.045 Uiso 1 calc R .
C7A C 0.20946(18) 0.95355(13) 0.76231(12) 0.0318(3) Uani 1 d . .
C8 C 0.1850(2) 0.90906(15) 0.56829(13) 0.0410(4) Uani 1 d . .
H8A H 0.0728 0.8956 0.5540 0.049 Uiso 1 calc R .
H8B H 0.2005 0.8506 0.5219 0.049 Uiso 1 calc R .
C9 C 0.2640(2) 1.02188(15) 0.55046(12) 0.0380(4) Uani 1 d . .
H9A H 0.2453 1.0795 0.5958 0.046 Uiso 1 calc R .
H9B H 0.3766 1.0361 0.5681 0.046 Uiso 1 calc R .
C10 C 0.2778(3) 1.14503(19) 0.43881(17) 0.0587(5) Uani 1 d . .
H10A H 0.3904 1.1653 0.4577 0.088 Uiso 1 calc R .
H10B H 0.2482 1.1947 0.4842 0.088 Uiso 1 calc R .
H10C H 0.2402 1.1513 0.3698 0.088 Uiso 1 calc R .
C11 C 0.2499(3) 0.9565(2) 0.37575(15) 0.0558(5) Uani 1 d . .
H11A H 0.2285 0.9736 0.3096 0.084 Uiso 1 calc R .
H11B H 0.1884 0.8801 0.3705 0.084 Uiso 1 calc R .
H11C H 0.3597 0.9658 0.4002 0.084 Uiso 1 calc R .
C12 C 0.0041(2) 0.68312(15) 0.62665(13) 0.0433(4) Uani 1 d . .
H12A H -0.0651 0.7262 0.6131 0.065 Uiso 1 calc R .
H12B H -0.0509 0.6144 0.6420 0.065 Uiso 1 calc R .
H12C H 0.0389 0.6659 0.5675 0.065 Uiso 1 calc R .
C21 C -0.08115(18) 0.62541(14) 0.83382(12) 0.0336(3) Uani 1 d . .
C22 C -0.1453(2) 0.70981(17) 0.82539(16) 0.0475(4) Uani 1 d . .
H22 H -0.0844 0.7795 0.8200 0.057 Uiso 1 calc R .
C23 C -0.2992(3) 0.6914(2) 0.82493(19) 0.0594(6) Uani 1 d . .
H23 H -0.3420 0.7490 0.8199 0.071 Uiso 1 calc R .
C24 C -0.3895(2) 0.5894(2) 0.83174(18) 0.0581(6) Uani 1 d . .
H24 H -0.4941 0.5770 0.8305 0.070 Uiso 1 calc R .
C25 C -0.3271(2) 0.50562(19) 0.84039(17) 0.0540(5) Uani 1 d . .
H25 H -0.3887 0.4362 0.8458 0.065 Uiso 1 calc R .
C26 C -0.1731(2) 0.52315(16) 0.84118(14) 0.0417(4) Uani 1 d . .
H26 H -0.1311 0.4653 0.8467 0.050 Uiso 1 calc R .
C31 C 0.14999(18) 0.52149(13) 0.80369(12) 0.0316(3) Uani 1 d . .
C32 C 0.1512(2) 0.47994(16) 0.70611(13) 0.0423(4) Uani 1 d . .
H32 H 0.1390 0.5217 0.6569 0.051 Uiso 1 calc R .
C33 C 0.1701(3) 0.37725(18) 0.68060(16) 0.0547(5) Uani 1 d . .
H33 H 0.1685 0.3491 0.6139 0.066 Uiso 1 calc R .
C34 C 0.1913(3) 0.31628(17) 0.75258(17) 0.0536(5) Uani 1 d . .
H34 H 0.2044 0.2468 0.7351 0.064 Uiso 1 calc R .
C35 C 0.1933(3) 0.35744(17) 0.85034(16) 0.0510(5) Uani 1 d . .
H35 H 0.2086 0.3162 0.8996 0.061 Uiso 1 calc R .
C36 C 0.1728(2) 0.45948(15) 0.87615(14) 0.0416(4) Uani 1 d . .
H36 H 0.1742 0.4871 0.9430 0.050 Uiso 1 calc R .
C41 C 0.22752(19) 0.70824(13) 0.96999(12) 0.0321(3) Uani 1 d . .
C42 C 0.3889(2) 0.73296(14) 1.00015(13) 0.0375(4) Uani 1 d . .
H42 H 0.4400 0.7160 0.9521 0.045 Uiso 1 calc R .
C43 C 0.4743(2) 0.78216(16) 1.10002(14) 0.0453(4) Uani 1 d . .
H43 H 0.5832 0.8003 1.1193 0.054 Uiso 1 calc R .
C44 C 0.3991(3) 0.80461(17) 1.17147(15) 0.0527(5) Uani 1 d . .
H44 H 0.4568 0.8380 1.2394 0.063 Uiso 1 calc R .
C45 C 0.2391(3) 0.77787(18) 1.14279(15) 0.0531(5) Uani 1 d . .
H45 H 0.1880 0.7921 1.1916 0.064 Uiso 1 calc R .
C46 C 0.1534(2) 0.73025(15) 1.04254(13) 0.0406(4) Uani 1 d . .
H46 H 0.0446 0.7128 1.0236 0.049 Uiso 1 calc R .
C51 C 0.713(2) 0.3566(15) 0.5759(15) 0.0831(14) Uani 0.35 d PD -1
H51A H 0.7787 0.3212 0.5485 0.125 Uiso 0.35 calc PR -1
H51B H 0.6330 0.3012 0.5920 0.125 Uiso 0.35 calc PR -1
H51C H 0.7761 0.4133 0.6369 0.125 Uiso 0.35 calc PR -1
C52 C 0.6372(18) 0.4103(14) 0.4979(12) 0.0711(9) Uani 0.35 d PD -1
H52A H 0.7184 0.4628 0.4787 0.085 Uiso 0.35 calc PR -1
H52B H 0.5718 0.3526 0.4370 0.085 Uiso 0.35 calc PR -1
C53 C 0.5382(16) 0.4715(13) 0.5379(12) 0.0642(9) Uani 0.35 d PD -1
H53A H 0.6036 0.5282 0.5996 0.077 Uiso 0.35 calc PR -1
H53B H 0.4564 0.4185 0.5563 0.077 Uiso 0.35 calc PR -1
C54 C 0.4624(17) 0.5280(14) 0.4619(13) 0.0642(9) Uani 0.35 d PD -1
H54A H 0.5442 0.5808 0.4434 0.077 Uiso 0.35 calc PR -1
H54B H 0.3968 0.4713 0.4003 0.077 Uiso 0.35 calc PR -1
C55 C 0.3636(19) 0.5895(15) 0.5019(12) 0.0711(9) Uani 0.35 d PD -1
H55A H 0.4282 0.6454 0.5642 0.085 Uiso 0.35 calc PR -1
H55B H 0.2798 0.5366 0.5187 0.085 Uiso 0.35 calc PR -1
C56 C 0.293(3) 0.6468(17) 0.4250(17) 0.0831(14) Uani 0.35 d PD -1
H56A H 0.2337 0.6870 0.4540 0.125 Uiso 0.35 calc PR -1
H56B H 0.2250 0.5913 0.3645 0.125 Uiso 0.35 calc PR -1
H56C H 0.3758 0.6986 0.4077 0.125 Uiso 0.35 calc PR -1
C51' C 0.697(3) 0.369(3) 0.561(3) 0.0831(14) Uani 0.15 d PD -2
H51D H 0.7268 0.3373 0.6179 0.125 Uiso 0.15 calc PR -2
H51E H 0.7894 0.4181 0.5504 0.125 Uiso 0.15 calc PR -2
H51F H 0.6415 0.3098 0.5004 0.125 Uiso 0.15 calc PR -2
C52' C 0.592(2) 0.4351(14) 0.5823(13) 0.0711(9) Uani 0.15 d PD -2
H52C H 0.5048 0.3869 0.6002 0.085 Uiso 0.15 calc PR -2
H52D H 0.6508 0.4973 0.6411 0.085 Uiso 0.15 calc PR -2
C53' C 0.529(2) 0.4798(16) 0.4967(13) 0.0642(9) Uani 0.15 d PD -2
H53C H 0.4713 0.4172 0.4380 0.077 Uiso 0.15 calc PR -2
H53D H 0.6164 0.5277 0.4793 0.077 Uiso 0.15 calc PR -2
C54' C 0.4218(18) 0.5458(14) 0.5135(11) 0.0642(9) Uani 0.15 d PD -2
H54C H 0.3290 0.4973 0.5256 0.077 Uiso 0.15 calc PR -2
H54D H 0.4756 0.6068 0.5739 0.077 Uiso 0.15 calc PR -2
C55' C 0.373(2) 0.5929(13) 0.4240(12) 0.0711(9) Uani 0.15 d PD -2
H55C H 0.4662 0.6307 0.4057 0.085 Uiso 0.15 calc PR -2
H55D H 0.3068 0.5308 0.3665 0.085 Uiso 0.15 calc PR -2
C56' C 0.287(3) 0.673(2) 0.439(2) 0.0831(14) Uani 0.15 d PD -2
H56D H 0.2537 0.6939 0.3761 0.125 Uiso 0.15 calc PR -2
H56E H 0.3550 0.7385 0.4909 0.125 Uiso 0.15 calc PR -2
H56F H 0.1967 0.6376 0.4603 0.125 Uiso 0.15 calc PR -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
Ni C12 1.9508(17) . y
Ni C2 2.0810(17) . y
Ni C1 2.0870(17) . y
Ni C3 2.1012(16) . y
Ni P 2.1277(5) . y
Ni C3A 2.2659(15) . y
Ni C7A 2.2811(16) . y
P C31 1.8286(16) . y
P C21 1.8314(16) . y
P C41 1.8337(16) . y
N C11 1.450(2) . y
N C10 1.452(3) . y
N C9 1.463(2) . y
C1 C2 1.421(2) . y
C1 C7A 1.456(2) . y
C1 C8 1.503(2) . y
C2 C3 1.409(2) . y
C2 H2 0.9900 . ?
C3 C3A 1.441(2) . y
C3 H3 0.9900 . ?
C3A C4 1.410(2) . y
C3A C7A 1.429(2) . y
C4 C5 1.373(3) . y
C4 H4 0.9400 . ?
C5 C6 1.407(3) . y
C5 H5 0.9400 . ?
C6 C7 1.378(3) . y
C6 H6 0.9400 . ?
C7 C7A 1.400(2) . y
C7 H7 0.9400 . ?
C8 C9 1.516(3) . y
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C21 C26 1.385(3) . y
C21 C22 1.389(3) . y
C22 C23 1.388(3) . y
C22 H22 0.9400 . ?
C23 C24 1.375(3) . y
C23 H23 0.9400 . ?
C24 C25 1.371(3) . y
C24 H24 0.9400 . ?
C25 C26 1.389(3) . y
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C32 1.387(2) . y
C31 C36 1.395(2) . y
C32 C33 1.386(3) . y
C32 H32 0.9400 . ?
C33 C34 1.377(3) . y
C33 H33 0.9400 . ?
C34 C35 1.378(3) . y
C34 H34 0.9400 . ?
C35 C36 1.386(3) . y
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C46 1.387(2) . y
C41 C42 1.396(2) . y
C42 C43 1.383(2) . y
C42 H42 0.9400 . ?
C43 C44 1.383(3) . y
C43 H43 0.9400 . ?
C44 C45 1.381(3) . y
C44 H44 0.9400 . ?
C45 C46 1.386(3) . y
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C52 1.522(11) . y
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C53 1.517(10) . y
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.528(7) . y
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.517(10) . y
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.523(12) . y
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C51' C52' 1.517(14) . y
C51' H51D 0.9700 . ?
C51' H51E 0.9700 . ?
C51' H51F 0.9700 . ?
C52' C53' 1.477(12) . y
C52' H52C 0.9800 . ?
C52' H52D 0.9800 . ?
C53' C54' 1.517(13) . y
C53' H53C 0.9800 . ?
C53' H53D 0.9800 . ?
C54' C55' 1.503(13) . y
C54' H54C 0.9800 . ?
C54' H54D 0.9800 . ?
C55' C56' 1.490(13) . y
C55' H55C 0.9800 . ?
C55' H55D 0.9800 . ?
C56' H56D 0.9700 . ?
C56' H56E 0.9700 . ?
C56' H56F 0.9700 . ?
