#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062474.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_4062474
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         'C42.28 H43.55 Cl0.09 N Ni O P'
_chemical_formula_sum            'C42.28 H43.55 Cl0.09 N Ni O P'
_chemical_formula_weight         674.562
_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                111.58(3)
_cell_angle_beta                 99.68(3)
_cell_angle_gamma                99.55(3)
_cell_formula_units_Z            2
_cell_length_a                   9.998(3)
_cell_length_b                   13.887(4)
_cell_length_c                   14.716(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1814.2(10)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.2349
_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               4062474
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 0.32889(5) 0.88810(3) 0.18758(3) 0.03661(13) Uani 1 d . .
P P 0.37418(7) 0.73613(5) 0.11215(5) 0.03375(16) Uani 1 d . .
N N 0.0702(3) 1.13624(19) 0.18023(19) 0.0533(6) Uani 1 d . .
C2 C 0.3251(3) 1.02015(19) 0.1553(2) 0.0438(7) Uani 1 d . .
H2 H 0.2571 1.0227 0.1043 0.053 Uiso 1 calc R .
C3 C 0.4491(3) 0.98921(19) 0.1435(2) 0.0431(7) Uani 1 d . .
H3 H 0.4721 0.9577 0.0817 0.052 Uiso 1 calc R .
C1 C 0.3185(3) 1.04701(18) 0.25657(19) 0.0383(6) Uani 1 d . .
C3A C 0.5369(3) 1.01368(19) 0.2425(2) 0.0404(7) Uani 1 d . .
C4 C 0.6726(3) 1.0081(2) 0.2775(2) 0.0523(8) Uani 1 d . .
H4 H 0.7279 0.9842 0.2322 0.063 Uiso 1 calc R .
C5 C 0.7246(3) 1.0379(2) 0.3791(3) 0.0596(9) Uani 1 d . .
H5 H 0.8172 1.0367 0.4033 0.072 Uiso 1 calc R .
C6 C 0.6420(3) 1.0701(2) 0.4472(2) 0.0572(9) Uani 1 d . .
H6 H 0.6794 1.0890 0.5162 0.069 Uiso 1 calc R .
C7 C 0.5074(3) 1.0744(2) 0.4147(2) 0.0465(7) Uani 1 d . .
H7 H 0.4518 1.0942 0.4607 0.056 Uiso 1 calc R .
C7A C 0.4534(3) 1.04899(18) 0.3121(2) 0.0382(6) Uani 1 d . .
C8 C 0.2091(3) 1.0861(2) 0.3076(2) 0.0485(7) Uani 1 d . .
H8A H 0.2465 1.1623 0.3512 0.058 Uiso 1 calc R .
H8B H 0.1928 1.0489 0.3514 0.058 Uiso 1 calc R .
C9 C 0.0685(3) 1.0721(2) 0.2393(2) 0.0543(8) Uani 1 d . .
H9A H 0.0335 0.9966 0.1928 0.065 Uiso 1 calc R .
H9B H 0.0021 1.0898 0.2811 0.065 Uiso 1 calc R .
C10 C 0.1072(4) 1.2501(3) 0.2445(3) 0.0854(12) Uani 1 d . .
H10A H 0.0441 1.2650 0.2884 0.128 Uiso 1 calc R .
H10B H 0.0996 1.2901 0.2028 0.128 Uiso 1 calc R .
H10C H 0.2027 1.2709 0.2851 0.128 Uiso 1 calc R .
C11 C -0.0670(3) 1.1063(3) 0.1116(3) 0.0826(12) Uani 1 d . .
H11A H -0.0659 1.1472 0.0706 0.124 Uiso 1 calc R .
H11B H -0.1365 1.1210 0.1502 0.124 Uiso 1 calc R .
H11C H -0.0902 1.0306 0.0683 0.124 Uiso 1 calc R .
C12 C 0.2008(4) 0.8380(3) 0.2474(3) 0.0395(10) Uani 0.91 d P .
C13 C 0.1232(3) 0.8145(2) 0.2912(2) 0.0399(8) Uani 0.91 d P .
C14 C 0.0304(3) 0.7870(2) 0.3502(2) 0.0419(7) Uani 0.91 d P .
C15 C 0.0550(4) 0.7210(2) 0.3987(2) 0.0512(9) Uani 0.91 d P .
H15 H 0.1359 0.6950 0.3967 0.061 Uiso 0.91 calc PR .
C16 C -0.0365(4) 0.6925(3) 0.4500(3) 0.0639(10) Uani 0.91 d P .
H16 H -0.0187 0.6459 0.4808 0.077 Uiso 0.91 calc PR .
C17 C -0.1513(4) 0.7310(3) 0.4564(3) 0.0761(12) Uani 0.91 d P .
H17 H -0.2133 0.7115 0.4917 0.091 Uiso 0.91 calc PR .
C18 C -0.1772(4) 0.7983(3) 0.4115(3) 0.0724(11) Uani 0.91 d P .
H18 H -0.2571 0.8253 0.4161 0.087 Uiso 0.91 calc PR .
C19 C -0.0874(4) 0.8268(3) 0.3595(3) 0.0568(9) Uani 0.91 d P .
H19 H -0.1059 0.8742 0.3298 0.068 Uiso 0.91 calc PR .
C31 C 0.4004(3) 0.66384(19) 0.19183(19) 0.0352(6) Uani 1 d . .
C32 C 0.4317(3) 0.7186(2) 0.2965(2) 0.0472(7) Uani 1 d . .
H32 H 0.4393 0.7926 0.3250 0.057 Uiso 1 calc R .
C33 C 0.4517(3) 0.6659(2) 0.3583(2) 0.0614(9) Uani 1 d . .
H33 H 0.4720 0.7039 0.4287 0.074 Uiso 1 calc R .
C34 C 0.4422(4) 0.5580(2) 0.3184(2) 0.0628(9) Uani 1 d . .
H34 H 0.4560 0.5221 0.3610 0.075 Uiso 1 calc R .
C35 C 0.4121(3) 0.5026(2) 0.2144(2) 0.0592(9) Uani 1 d . .
H35 H 0.4059 0.4288 0.1863 0.071 Uiso 1 calc R .
C36 C 0.3915(3) 0.5547(2) 0.1527(2) 0.0459(7) Uani 1 d . .
H36 H 0.3708 0.5161 0.0824 0.055 Uiso 1 calc R .
C41 C 0.5340(3) 0.74317(18) 0.06757(19) 0.0359(6) Uani 1 d . .
C42 C 0.6563(3) 0.7330(2) 0.1188(2) 0.0466(7) Uani 1 d . .
H42 H 0.6553 0.7141 0.1738 0.056 Uiso 1 calc R .
C43 C 0.7800(3) 0.7501(2) 0.0903(2) 0.0575(8) Uani 1 d . .
H43 H 0.8623 0.7426 0.1257 0.069 Uiso 1 calc R .
C44 C 0.7822(3) 0.7779(2) 0.0103(3) 0.0590(9) Uani 1 d . .
H44 H 0.8668 0.7908 -0.0081 0.071 Uiso 1 calc R .
C45 C 0.6624(4) 0.7872(2) -0.0430(2) 0.0555(8) Uani 1 d . .
H45 H 0.6644 0.8049 -0.0987 0.067 Uiso 1 calc R .
C46 C 0.5375(3) 0.77037(19) -0.0144(2) 0.0450(7) Uani 1 d . .
H46 H 0.4554 0.7774 -0.0505 0.054 Uiso 1 calc R .
C51 C 0.2372(3) 0.64264(19) 0.00196(18) 0.0376(6) Uani 1 d . .
C52 C 0.0997(3) 0.6487(2) 0.0004(2) 0.0454(7) Uani 1 d . .
H52 H 0.0809 0.7036 0.0533 0.055 Uiso 1 calc R .
C53 C -0.0094(3) 0.5755(2) -0.0778(2) 0.0574(9) Uani 1 d . .
H53 H -0.1020 0.5805 -0.0778 0.069 Uiso 1 calc R .
C54 C 0.0168(3) 0.4949(2) -0.1560(2) 0.0600(9) Uani 1 d . .
H54 H -0.0579 0.4446 -0.2089 0.072 Uiso 1 calc R .
C55 C 0.1530(3) 0.4880(2) -0.1567(2) 0.0595(9) Uani 1 d . .
H55 H 0.1708 0.4333 -0.2105 0.071 Uiso 1 calc R .
C56 C 0.2630(3) 0.5612(2) -0.0788(2) 0.0495(8) Uani 1 d . .
H56 H 0.3554 0.5565 -0.0798 0.059 Uiso 1 calc R .
O1_a O 0.5839(5) 0.4011(4) 0.4309(3) 0.1182(19) Uani 0.62 d PDU 1
C62_a C 0.5501(5) 0.3202(5) 0.3303(4) 0.125(3) Uani 0.62 d PDU 1
H62A_a H 0.4964 0.3423 0.2826 0.150 Uiso 0.62 calc PR 1
H62B_a H 0.4952 0.2527 0.3261 0.150 Uiso 0.62 calc PR 1
C63_a C 0.6861(6) 0.3089(6) 0.3086(6) 0.195(6) Uani 0.62 d PDU 1
H63A_a H 0.7140 0.2509 0.3237 0.234 Uiso 0.62 calc PR 1
H63B_a H 0.6818 0.2935 0.2375 0.234 Uiso 0.62 calc PR 1
C64_a C 0.7847(6) 0.4113(7) 0.3740(5) 0.170(5) Uani 0.62 d PDU 1
H64A_a H 0.7894 0.4602 0.3400 0.204 Uiso 0.62 calc PR 1
H64B_a H 0.8786 0.4015 0.3929 0.204 Uiso 0.62 calc PR 1
C65_a C 0.7299(5) 0.4534(6) 0.4633(5) 0.106(3) Uani 0.62 d PDU 1
H65A_a H 0.7770 0.4372 0.5180 0.127 Uiso 0.62 calc PR 1
H65B_a H 0.7438 0.5310 0.4873 0.127 Uiso 0.62 calc PR 1
O2_b O 0.7855(7) 0.3469(11) 0.3290(7) 0.291(9) Uani 0.38 d PDU 2
C66_b C 0.6356(7) 0.3191(11) 0.2967(5) 0.110(5) Uani 0.38 d PDU 2
H66A_b H 0.5994 0.2457 0.2453 0.131 Uiso 0.38 calc PR 2
H66B_b H 0.6019 0.3683 0.2701 0.131 Uiso 0.38 calc PR 2
C67_b C 0.5965(9) 0.3304(10) 0.3913(7) 0.139(6) Uani 0.38 d PDU 2
H67A_b H 0.5053 0.3477 0.3905 0.167 Uiso 0.38 calc PR 2
H67B_b H 0.5915 0.2640 0.4013 0.167 Uiso 0.38 calc PR 2
C68_b C 0.7068(8) 0.4175(13) 0.4707(7) 0.185(10) Uani 0.38 d PDU 2
H68A_b H 0.7304 0.4008 0.5297 0.222 Uiso 0.38 calc PR 2
H68B_b H 0.6757 0.4839 0.4914 0.222 Uiso 0.38 calc PR 2
C69_b C 0.8289(8) 0.4293(9) 0.4292(7) 0.112(5) Uani 0.38 d PDU 2
H69A_b H 0.8531 0.5000 0.4279 0.134 Uiso 0.38 calc PR 2
H69B_b H 0.9101 0.4193 0.4691 0.134 Uiso 0.38 calc PR 2
Cl1 Cl 0.1523(12) 0.8279(10) 0.2476(10) 0.044(3) Uiso 0.09 d P .
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 1.852(4) . y
Ni C3 2.051(3) . y
Ni C2 2.061(3) . y
Ni C1 2.092(2) . y
Ni P 2.1573(11) . y
Ni Cl1 2.275(13) . y
Ni C7A 2.280(3) . y
Ni C3A 2.283(3) . y
P C31 1.817(3) . y
P C51 1.818(3) . y
P C41 1.828(3) . y
N C11 1.452(4) . y
N C10 1.455(4) . y
N C9 1.456(3) . y
C2 C3 1.395(4) . y
C2 C1 1.413(3) . y
C2 H2 0.9400 . ?
C3 C3A 1.454(4) . y
C3 H3 0.9400 . ?
C1 C7A 1.445(4) . y
C1 C8 1.493(3) . y
C3A C4 1.394(4) . y
C3A C7A 1.428(4) . y
C4 C5 1.374(4) . y
C4 H4 0.9400 . ?
C5 C6 1.399(4) . y
C5 H5 0.9400 . ?
C6 C7 1.369(4) . y
C6 H6 0.9400 . ?
C7 C7A 1.403(4) . y
C7 H7 0.9400 . ?
C8 C9 1.521(4) . 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 C13 1.168(5) . y
C13 Cl1 0.815(13) . y
C13 C14 1.469(4) . y
C14 C15 1.381(4) . y
C14 C19 1.388(4) . y
C15 C16 1.376(4) . y
C15 H15 0.9400 . ?
C16 C17 1.347(5) . y
C16 H16 0.9400 . ?
C17 C18 1.362(5) . y
C17 H17 0.9400 . ?
C18 C19 1.373(4) . y
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C31 C36 1.390(3) . y
C31 C32 1.395(3) . y
C32 C33 1.372(4) . y
C32 H32 0.9400 . ?
C33 C34 1.373(4) . y
C33 H33 0.9400 . ?
C34 C35 1.389(4) . y
C34 H34 0.9400 . ?
C35 C36 1.364(4) . y
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C41 C42 1.381(4) . y
C41 C46 1.395(3) . y
C42 C43 1.383(4) . y
C42 H42 0.9400 . ?
C43 C44 1.369(4) . y
C43 H43 0.9400 . ?
C44 C45 1.370(4) . y
C44 H44 0.9400 . ?
C45 C46 1.394(4) . y
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C51 C52 1.387(4) . y
C51 C56 1.403(3) . y
C52 C53 1.378(4) . y
C52 H52 0.9400 . ?
C53 C54 1.377(4) . y
C53 H53 0.9400 . ?
C54 C55 1.382(4) . y
C54 H54 0.9400 . ?
C55 C56 1.380(4) . y
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
O1_a C65_a 1.430(3) . y
O1_a C62_a 1.431(3) . y
C62_a C63_a 1.468(3) . y
C62_a H62A_a 0.9800 . ?
C62_a H62B_a 0.9800 . ?
C63_a C64_a 1.460(3) . y
C63_a H63A_a 0.9800 . ?
C63_a H63B_a 0.9800 . ?
C64_a C65_a 1.466(3) . y
C64_a H64A_a 0.9800 . ?
C64_a H64B_a 0.9800 . ?
C65_a H65A_a 0.9800 . ?
C65_a H65B_a 0.9800 . ?
O2_b C69_b 1.432(3) . y
O2_b C66_b 1.433(3) . y
C66_b C67_b 1.470(3) . y
C66_b H66A_b 0.9800 . ?
C66_b H66B_b 0.9800 . ?
C67_b C68_b 1.459(3) . y
C67_b H67A_b 0.9800 . ?
C67_b H67B_b 0.9800 . ?
C68_b C69_b 1.466(3) . y
C68_b H68A_b 0.9800 . ?
C68_b H68B_b 0.9800 . ?
C69_b H69A_b 0.9800 . ?
C69_b H69B_b 0.9800 . ?
