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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000977
loop_
_publ_author_name
'Chaloner, P. A.'
'Hitchcock, P. B.'
'Reisinger, M.'
_publ_section_title
;
 Structure of an iridium bis(phosphine)diene complex, a catalyst for
 homogeneous hydrogenation
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              735
_journal_page_last               737
_journal_paper_doi               10.1107/S0108270191010521
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C44 H42 Ir1 P2,F6 P1,0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C44.5 H43 Cl F6 Ir P3'
_chemical_formula_weight         1012.4
_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
_cell_angle_beta                 97.070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6660(10)
_cell_length_b                   18.885(3)
_cell_length_c                   19.492(2)
_cell_volume                     4261.7(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.35
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_F_000             2012
_cod_data_source_file            al0495.cif
_cod_data_source_block           al0495a
_cod_original_cell_volume        4261.7
_cod_original_formula_sum        'C44.5 H43 Cl1 F6 Ir1 P3'
_cod_database_code               2000977
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ir .23039(3) .21742(2) .33585(2) .03460(10)
P1 .2123(2) .21930(14) .21360(12) .0380(10)
P2 .2115(2) .09506(13) .34257(12) .0360(10)
P3 .2590(3) .7472(3) .6171(2) .086(2)
F1 .1510(8) .7964(6) .6004(5) .175(7)
F2 .2946(12) .7697(8) .5475(6) .192(11)
F3 .1904(13) .6916(7) .5760(10) .222(12)
F4 .3685(9) .7000(6) .6319(7) .184(8)
F5 .2179(12) .7264(10) .6823(6) .291(13)
F6 .3255(13) .8074(8) .6544(9) .266(12)
C1 .2168(10) .3350(5) .3298(5) .055(6)
C2 .3297(9) .3189(6) .3487(6) .055(6)
C3 .3867(10) .3309(7) .4211(6) .073(7)
C4 .3820(12) .2705(7) .4670(7) .080(8)
C5 .2814(10) .2208(5) .4491(5) .053(6)
C6 .1664(11) .2420(6) .4341(5) .062(6)
C7 .1267(11) .3179(7) .4402(6) .081(7)
C8 .1342(12) .3605(6) .3766(6) .078(7)
C9 .2087(9) .1399(5) .1598(5) .042(5)
C10 .1053(10) .1026(6) .1483(6) .060(6)
C11 .0950(12) .0431(7) .1085(7) .084(8)
C12 .1890(15) .0184(8) .0759(7) .104(10)
C13 .2926(13) .0547(7) .0873(7) .094(8)
C14 .3043(10) .1179(6) .1301(6) .064(6)
C15 .0776(9) .2597(5) .1749(5) .045(5)
C16 -.0093(9) .2776(5) .2136(5) .046(5)
C17 -.1158(9) .3037(6) .1813(6) .058(6)
C18 -.1310(11) .3127(7) .1107(6) .070(7)
C19 -.0472(10) .2953(6) .0722(6) .059(6)
C20 .0565(9) .2685(6) .1036(5) .051(6)
C21 .3287(8) .2714(5) .1839(5) .041(5)
C22 .4416(10) .2506(7) .2078(7) .072(7)
C23 .5338(10) .2874(7) .1852(8) .082(8)
C24 .5199(10) .3425(8) .1401(6) .075(7)
C25 .4083(11) .3643(6) .1187(6) .072(7)
C26 .3117(9) .3294(6) .1406(5) .051(5)
C27 .2303(9) .0501(5) .4264(5) .046(5)
C28 .3270(9) .0051(6) .4475(6) .056(6)
C29 .3342(12) -.0341(7) .5075(6) .075(7)
C30 .2477(12) -.0292(7) .5480(6) .085(8)
C31 .1538(10) .0163(7) .5321(6) .073(7)
C32 .1464(9) .0551(6) .4708(6) .060(6)
C33 .0683(8) .0609(5) .3127(5) .040(5)
C34 .0453(9) -.0105(5) .3138(6) .052(5)
C35 -.0644(10) -.0345(6) .2938(6) .065(7)
C36 -.1517(10) .0106(7) .2742(7) .077(8)
C37 -.1321(8) .0821(6) .2754(6) .060(6)
C38 -.0218(8) .1076(5) .2955(5) .050(5)
C39 .3185(8) .0523(5) .2960(5) .041(5)
C40 .2995(9) -.0079(6) .2569(5) .054(6)
C41 .3908(10) -.0385(6) .2266(6) .067(7)
C42 .4984(10) -.0079(7) .2375(6) .077(7)
C43 .5191(9) .0502(6) .2769(6) .064(6)
C44 .4288(8) .0807(6) .3068(5) .051(5)
C45 .313(2) .6248(15) .4419(14) .085(8)
Cl1 .1883(14) .6124(9) .4152(8) .137(5)
Cl2 .3930(14) .5493(9) .4358(9) .144(6)
Cl3 .3649(13) .6646(9) .3925(8) .134(5)
H1 .183 .330 .281 ?
H2 .372 .297 .315 ?
H3A .351 .370 .441 ?
H3B .466 .342 .419 ?
H4A .380 .288 .513 ?
H4B .452 .243 .467 ?
H5 .296 .172 .447 ?
H6 .111 .206 .419 ?
H7A .171 .339 .477 ?
H7B .047 .316 .448 ?
H8A .056 .361 .351 ?
H8B .154 .407 .390 ?
H10 .041 .120 .168 ?
H11 .026 .017 .102 ?
H12 .183 -.020 .045 ?
H13 .355 .035 .067 ?
H14 .378 .143 .136 ?
H16 .003 .271 .263 ?
H17 -.174 .317 .209 ?
H18 -.203 .330 .089 ?
H19 -.061 .301 .024 ?
H20 .115 .257 .076 ?
H22 .455 .211 .240 ?
H23 .611 .273 .202 ?
H24 .583 .365 .124 ?
H25 .393 .406 .087 ?
H26 .235 .346 .126 ?
H28 .389 .002 .418 ?
H29 .399 -.063 .523 ?
H30 .246 -.059 .586 ?
H31 .099 .023 .564 ?
H32 .083 .086 .459 ?
H34 .106 -.043 .326 ?
H35 -.079 -.084 .296 ?
H36 -.224 -.008 .259 ?
H37 -.195 .115 .261 ?
H38 -.006 .157 .299 ?
H40 .224 -.029 .251 ?
H41 .380 -.080 .198 ?
H42 .560 -.028 .218 ?
H43 .595 .071 .283 ?
H44 .443 .122 .335 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ir P1 2.367(2)
Ir M1 2.128
Ir C1 2.229(10)
Ir C5 2.216(9)
P1 C15 1.825(10)
P2 C27 1.831(10)
P2 C39 1.820(10)
C1 C8 1.49(2)
C3 C4 1.45(2)
C5 C6 1.40(2)
C7 C8 1.49(2)
Ir P2 2.326(3)
Ir M2 2.089
Ir C2 2.238(11)
Ir C6 2.190(11)
P1 C21 1.827(10)
P2 C33 1.819(9)
C1 C2 1.36(2)
C2 C3 1.50(2)
C4 C5 1.51(2)
C6 C7 1.51(2)
