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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/19/4061982.cif $
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#
# 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.
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data_4061982
loop_
_publ_author_name
Canepa,G.
Lahoz,F.J.
Martin,M
Oro,L.A.
Sola,E.
Werner,H.
_publ_section_title
;
Synthesis, Molecular Structure and Reactivity of Iridium(I)
 and Iridium(III) Complexes formed by Coordination and C-H
 Activation of the Substituted Arenes C6H5CH2CH2PiPr2 and
 C6H5OCH2CH2PtBu2
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C20 H32 Ir N3 P, B F4'
_chemical_formula_sum            'C20 H32 B F4 Ir N3 P'
_chemical_formula_weight         624.47
_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                113.8270(10)
_cell_angle_beta                 117.5450(10)
_cell_angle_gamma                91.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3293(7)
_cell_length_b                   11.3608(7)
_cell_length_c                   11.8529(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1193.34(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.738
_cod_database_code               4061982
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
Ir1 Ir 0.212023(15) 0.380964(15) 0.504568(16) 0.01880(5) Uani 1 1 d . . .
H1 H 0.098(4) 0.450(4) 0.491(4) 0.051(13) Uiso 1 1 d . . .
P1 P 0.18963(10) 0.33355(10) 0.65997(11) 0.0209(2) Uani 1 1 d . . .
N1 N 0.2141(3) 0.4334(3) 0.3555(3) 0.0234(7) Uani 1 1 d . . .
N2 N 0.3726(3) 0.2882(3) 0.4959(3) 0.0227(7) Uani 1 1 d . . .
N3 N 0.0722(3) 0.2032(3) 0.3215(3) 0.0229(7) Uani 1 1 d . . .
C1 C 0.1886(5) 0.4806(4) 0.8021(5) 0.0251(9) Uani 1 1 d . . .
H1A H 0.258(4) 0.496(4) 0.890(4) 0.030(12) Uiso 1 1 d . . .
H1B H 0.105(4) 0.453(3) 0.800(4) 0.022(10) Uiso 1 1 d . . .
C2 C 0.1919(4) 0.6049(4) 0.7837(5) 0.0236(9) Uani 1 1 d . . .
H2A H 0.110(4) 0.589(3) 0.695(4) 0.021(10) Uiso 1 1 d . . .
H2B H 0.188(4) 0.671(4) 0.860(4) 0.023(10) Uiso 1 1 d . . .
C3 C 0.3177(4) 0.6460(4) 0.7801(4) 0.0205(8) Uani 1 1 d . . .
C4 C 0.3421(4) 0.5609(4) 0.6732(4) 0.0203(8) Uani 1 1 d . . .
C5 C 0.4654(4) 0.6086(4) 0.6840(5) 0.0275(10) Uani 1 1 d . . .
H5 H 0.481(4) 0.557(4) 0.610(5) 0.047(14) Uiso 1 1 d . . .
C6 C 0.5557(4) 0.7329(4) 0.7919(5) 0.0330(11) Uani 1 1 d . . .
H6 H 0.635(4) 0.758(4) 0.793(4) 0.045(13) Uiso 1 1 d . . .
C7 C 0.5265(4) 0.8156(4) 0.8927(5) 0.0337(11) Uani 1 1 d . . .
H7 H 0.585(4) 0.895(4) 0.957(4) 0.029(11) Uiso 1 1 d . . .
C8 C 0.4082(4) 0.7707(4) 0.8862(4) 0.0253(9) Uani 1 1 d . . .
H8 H 0.388(3) 0.822(3) 0.954(4) 0.017(10) Uiso 1 1 d . . .
C9 C 0.3250(4) 0.2693(4) 0.7610(4) 0.0277(10) Uani 1 1 d . . .
H9 H 0.312(3) 0.276(3) 0.839(4) 0.014(9) Uiso 1 1 d . . .
C10 C 0.4678(4) 0.3573(5) 0.8307(5) 0.0291(10) Uani 1 1 d . . .
H10A H 0.482(3) 0.451(4) 0.885(4) 0.015(10) Uiso 1 1 d . . .
H10B H 0.494(3) 0.347(3) 0.765(4) 0.017(10) Uiso 1 1 d . . .
H10C H 0.535(4) 0.334(4) 0.900(4) 0.033(12) Uiso 1 1 d . . .
C11 C 0.3133(5) 0.1240(5) 0.6696(5) 0.0337(11) Uani 1 1 d . . .
H11A H 0.314(4) 0.115(3) 0.583(4) 0.026(11) Uiso 1 1 d . . .
H11B H 0.386(4) 0.094(4) 0.722(4) 0.036(12) Uiso 1 1 d . . .
H11C H 0.230(5) 0.061(4) 0.640(5) 0.050(14) Uiso 1 1 d . . .
C12 C 0.0270(4) 0.2106(4) 0.5780(4) 0.0252(9) Uani 1 1 d . . .
H12 H 0.027(4) 0.130(4) 0.502(4) 0.026(11) Uiso 1 1 d . . .
C13 C -0.0978(5) 0.2554(5) 0.5008(6) 0.0337(11) Uani 1 1 d . . .
H13A H -0.106(4) 0.276(4) 0.428(4) 0.025(11) Uiso 1 1 d . . .
H13B H -0.101(4) 0.333(4) 0.557(4) 0.032(13) Uiso 1 1 d . . .
H13C H -0.179(4) 0.185(4) 0.456(4) 0.026(11) Uiso 1 1 d . . .
C14 C 0.0148(6) 0.1751(5) 0.6836(6) 0.0372(12) Uani 1 1 d . . .
H14A H 0.022(4) 0.248(4) 0.761(4) 0.028(12) Uiso 1 1 d . . .
H14B H -0.073(4) 0.108(4) 0.634(4) 0.028(11) Uiso 1 1 d . . .
H14C H 0.085(5) 0.142(4) 0.726(5) 0.051(16) Uiso 1 1 d . . .
C15 C -0.0049(4) 0.1108(4) 0.2181(4) 0.0249(9) Uani 1 1 d . . .
C16 C -0.1055(5) -0.0062(5) 0.0855(5) 0.0404(12) Uani 1 1 d . . .
H16A H -0.172(4) -0.041(4) 0.102(4) 0.035(12) Uiso 1 1 d . . .
H16B H -0.156(5) 0.013(5) 0.009(5) 0.068(17) Uiso 1 1 d . . .
H16C H -0.063(5) -0.077(5) 0.062(5) 0.052(15) Uiso 1 1 d . . .
C17 C 0.2021(4) 0.4456(4) 0.2607(5) 0.0276(9) Uani 1 1 d . . .
C18 C 0.1864(6) 0.4563(6) 0.1363(6) 0.0451(13) Uani 1 1 d . . .
H18A H 0.193(4) 0.544(4) 0.155(4) 0.027(12) Uiso 1 1 d . . .
H18B H 0.258(5) 0.436(4) 0.124(5) 0.048(16) Uiso 1 1 d . . .
H18C H 0.097(5) 0.396(5) 0.052(5) 0.059(16) Uiso 1 1 d . . .
C19 C 0.4455(4) 0.2287(4) 0.4763(4) 0.0254(9) Uani 1 1 d . . .
C20 C 0.5402(6) 0.1511(6) 0.4536(7) 0.0410(13) Uani 1 1 d . . .
H20A H 0.493(5) 0.086(5) 0.365(5) 0.058(17) Uiso 1 1 d . . .
H20B H 0.580(6) 0.202(6) 0.430(6) 0.09(2) Uiso 1 1 d . . .
H20C H 0.597(4) 0.143(4) 0.527(5) 0.036(14) Uiso 1 1 d . . .
B1 B 0.7817(6) 0.1533(5) 0.8325(6) 0.0350(12) Uani 1 1 d . . .
F1 F 0.9123(3) 0.2080(3) 0.9527(3) 0.0685(9) Uani 1 1 d . . .
F2 F 0.7407(4) 0.2461(3) 0.7904(4) 0.0949(12) Uani 1 1 d . . .
F3 F 0.7788(3) 0.0458(3) 0.7236(3) 0.0595(8) Uani 1 1 d . . .
F4 F 0.6920(3) 0.1126(3) 0.8663(3) 0.0614(8) 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
Ir1 C4 2.038(4) . ?
Ir1 N1 2.090(3) . ?
Ir1 N3 2.098(3) . ?
Ir1 N2 2.150(3) . ?
Ir1 P1 2.2302(10) . ?
Ir1 H1 1.51(4) . ?
P1 C1 1.837(4) . ?
P1 C9 1.840(4) . ?
P1 C12 1.843(4) . ?
N1 C17 1.134(5) . ?
N2 C19 1.129(5) . ?
N3 C15 1.134(5) . ?
C1 C2 1.515(5) . ?
C1 H1A 0.91(4) . ?
C1 H1B 0.97(4) . ?
C2 C3 1.512(5) . ?
C2 H2A 0.97(3) . ?
C2 H2B 0.93(4) . ?
C3 C8 1.388(5) . ?
C3 C4 1.401(5) . ?
C4 C5 1.414(5) . ?
C5 C6 1.389(6) . ?
C5 H5 0.93(4) . ?
C6 C7 1.377(6) . ?
C6 H6 0.92(4) . ?
C7 C8 1.377(6) . ?
C7 H7 0.89(4) . ?
C8 H8 0.92(3) . ?
C9 C10 1.519(6) . ?
C9 C11 1.526(6) . ?
C9 H9 0.98(3) . ?
C10 H10A 0.95(3) . ?
C10 H10B 0.91(4) . ?
C10 H10C 0.97(4) . ?
C11 H11A 1.00(4) . ?
C11 H11B 0.95(4) . ?
C11 H11C 0.99(4) . ?
C12 C13 1.521(6) . ?
C12 C14 1.521(6) . ?
C12 H12 0.99(4) . ?
C13 H13A 0.94(4) . ?
C13 H13B 0.88(4) . ?
C13 H13C 0.97(4) . ?
C14 H14A 0.92(4) . ?
C14 H14B 0.98(4) . ?
C14 H14C 0.90(4) . ?
C15 C16 1.452(6) . ?
C16 H16A 0.97(4) . ?
C16 H16B 0.94(5) . ?
C16 H16C 0.96(5) . ?
C17 C18 1.458(6) . ?
C18 H18A 0.92(4) . ?
C18 H18B 0.91(4) . ?
C18 H18C 0.98(5) . ?
C19 C20 1.458(6) . ?
C20 H20A 0.87(5) . ?
C20 H20B 0.92(6) . ?
C20 H20C 0.85(4) . ?
B1 F2 1.347(6) . ?
B1 F3 1.358(6) . ?
B1 F1 1.374(6) . ?
B1 F4 1.381(6) . ?
