#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100281.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_8100281
loop_
_publ_author_name
'Konkol, Marcin'
'Wagner, Christoph'
'Bruhn, Clemens'
'Steinborn, Dirk'
_publ_section_title
;
Crystal structure of chloro[1,2,3,4-(tetramethoxycarbonyl)buta-1,3-
dien-1,4-diyl]-bis(triphenylphosphine)iridium(III), [Ir{C₄(COOCH₃)
₄}Cl{P(C₆H₅)₃}₂]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              115
_journal_page_last               117
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     '[Ir[C4 (COOMe)4]Cl(PPh3)2]'
_chemical_formula_sum            'C48 H42 Cl Ir O8 P2'
_chemical_formula_weight         1033.38
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.146(3)
_cell_length_b                   11.1981(17)
_cell_length_c                   18.200(4)
_cell_measurement_temperature    220(2)
_cell_volume                     4309.6(13)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.593
_cod_original_formula_sum        'C48 H42 Cl1 Ir1 O8 P2'
_cod_database_code               8100281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.78054(17) 0.8834(3) 0.3311(2) 0.0272(8) Uani 1 4 a d . . .
C2 C 0.81141(18) 0.8859(4) 0.2656(2) 0.0302(9) Uani 1 4 a d . . .
C3 C 0.81729(16) 0.7656(4) 0.2328(2) 0.0286(8) Uani 1 4 a d . . .
C4 C 0.79179(16) 0.6803(3) 0.2771(2) 0.0252(8) Uani 1 4 a d . . .
C5 C 0.76618(17) 0.9933(3) 0.3743(4) 0.0363(10) Uani 1 4 a d . . .
C6 C 0.7197(3) 1.1860(4) 0.3723(4) 0.0696(15) Uani 1 4 a d . . .
H3 H 0.7338 1.1813 0.4224 0.104 Uiso 1 4 a calc R . .
H2 H 0.6746 1.1950 0.3713 0.104 Uiso 1 4 a calc R . .
H1 H 0.7391 1.2534 0.3488 0.104 Uiso 1 4 a calc R . .
C7 C 0.8378(3) 0.9921(4) 0.2296(4) 0.0546(16) Uani 1 4 a d . . .
C8A C 0.9085(5) 1.1471(8) 0.2229(6) 0.060(4) Uani 0.495(13) 4 a d P . .
C8 C 0.8679(8) 1.1114(8) 0.1328(7) 0.100(7) Uani 0.505(13) 4 a d P . .
C9 C 0.85029(19) 0.7428(4) 0.1616(2) 0.0339(10) Uani 1 4 a d . . .
C10 C 0.8406(3) 0.6700(6) 0.0403(3) 0.0685(16) Uani 1 4 a d . . .
H4 H 0.8569 0.7391 0.0154 0.103 Uiso 1 4 a calc R . .
H6 H 0.8097 0.6314 0.0098 0.103 Uiso 1 4 a calc R . .
H5 H 0.8746 0.6156 0.0504 0.103 Uiso 1 4 a calc R . .
C11 C 0.78791(19) 0.5517(4) 0.2544(2) 0.0286(9) Uani 1 4 a d . . .
C12 C 0.8285(3) 0.4020(5) 0.1770(4) 0.0749(19) Uani 1 4 a d . . .
H9 H 0.8229 0.3430 0.2147 0.112 Uiso 1 4 a calc R . .
H8 H 0.8656 0.3835 0.1489 0.112 Uiso 1 4 a calc R . .
H7 H 0.7922 0.4022 0.1453 0.112 Uiso 1 4 a calc R . .
C13 C 0.85256(17) 0.7154(3) 0.5325(2) 0.0258(8) Uani 1 4 a d . . .
C14 C 0.89570(18) 0.6501(3) 0.5741(2) 0.0299(9) Uani 1 4 a d . . .
H14 H 0.9247 0.6003 0.5510 0.036 Uiso 1 4 a calc R . .
C15 C 0.8952(2) 0.6598(4) 0.6510(2) 0.0359(10) Uani 1 4 a d . . .
H15 H 0.9237 0.6162 0.6793 0.043 Uiso 1 4 a calc R . .
C16 C 0.8516(2) 0.7355(4) 0.6843(2) 0.0445(11) Uani 1 4 a d . . .
H16 H 0.8507 0.7415 0.7353 0.053 Uiso 1 4 a calc R . .
C17 C 0.80999(19) 0.8012(4) 0.6433(2) 0.0351(10) Uani 1 4 a d . . .
H17 H 0.7819 0.8531 0.6664 0.042 Uiso 1 4 a calc R . .
C18 C 0.80962(18) 0.7906(3) 0.5675(2) 0.0310(9) Uani 1 4 a d . . .
H18 H 0.7806 0.8339 0.5399 0.037 Uiso 1 4 a calc R . .
C19 C 0.8896(2) 0.5579(4) 0.4125(2) 0.0293(9) Uani 1 4 a d . . .
C20 C 0.9540(2) 0.5427(4) 0.4079(3) 0.0395(11) Uani 1 4 a d . . .
H20 H 0.9805 0.6080 0.4151 0.047 Uiso 1 4 a calc R . .
C21 C 0.9803(2) 0.4323(5) 0.3927(3) 0.0472(15) Uani 1 4 a d . . .
H21 H 1.0239 0.4240 0.3891 0.057 Uiso 1 4 a calc R . .
C22 C 0.9417(2) 0.3351(4) 0.3829(3) 0.0520(12) Uani 1 4 a d . . .
H22 H 0.9593 0.2611 0.3719 0.062 Uiso 1 4 a calc R . .
C23 C 0.8772(3) 0.3460(4) 0.3892(2) 0.0483(12) Uani 1 4 a d . . .
H23 H 0.8514 0.2793 0.3836 0.058 Uiso 1 4 a calc R . .
C24 C 0.8504(2) 0.4573(4) 0.4041(2) 0.0364(10) Uani 1 4 a d . . .
H24 H 0.8068 0.4649 0.4084 0.044 Uiso 1 4 a calc R . .
C25 C 0.91397(17) 0.8130(3) 0.4029(2) 0.0280(9) Uani 1 4 a d . . .
C26 C 0.9280(2) 0.9096(4) 0.4479(3) 0.0404(11) Uani 1 4 a d . . .
H26 H 0.9078 0.9181 0.4930 0.048 Uiso 1 4 a calc R . .
C27 C 0.9721(3) 0.9929(4) 0.4253(3) 0.0501(15) Uani 1 4 a d . . .
H27 H 0.9820 1.0567 0.4559 0.060 Uiso 1 4 a calc R . .
C28 C 1.0016(3) 0.9830(4) 0.3576(3) 0.0537(17) Uani 1 4 a d . . .
H28 H 1.0306 1.0404 0.3424 0.064 Uiso 1 4 a calc R . .
C29 C 0.9877(2) 0.8871(4) 0.3131(3) 0.0452(11) Uani 1 4 a d . . .
H29 H 1.0077 0.8793 0.2678 0.054 Uiso 1 4 a calc R . .
C30 C 0.94400(17) 0.8021(4) 0.3352(2) 0.0345(10) Uani 1 4 a d . . .
H30 H 0.9347 0.7376 0.3048 0.041 Uiso 1 4 a calc R . .
C31 C 0.61157(18) 0.8790(3) 0.3581(2) 0.0313(10) Uani 1 4 a d . . .
C32 C 0.5722(2) 0.9490(4) 0.3162(3) 0.0446(12) Uani 1 4 a d . . .
H32 H 0.5662 0.9319 0.2667 0.054 Uiso 1 4 a calc R . .
C33 C 0.5410(3) 1.0464(5) 0.3484(4) 0.0657(19) Uani 1 4 a d . . .
H33 H 0.5145 1.0936 0.3198 0.079 Uiso 1 4 a calc R . .
C34 C 0.5489(3) 1.0729(5) 0.4207(4) 0.072(2) Uani 1 4 a d . . .
H34 H 0.5269 1.1363 0.4417 0.086 Uiso 1 4 a calc R . .
C35 C 0.5893(4) 1.0057(5) 0.4625(4) 0.077(2) Uani 1 4 a d . . .
H35 H 0.5959 1.0257 0.5114 0.092 Uiso 1 4 a calc R . .
C36 C 0.6201(3) 0.9089(4) 0.4329(3) 0.0528(13) Uani 1 4 a d . . .
H36 H 0.6467 0.8630 0.4622 0.063 Uiso 1 4 a calc R . .
C37 C 0.59518(18) 0.6255(3) 0.3415(2) 0.0254(8) Uani 1 4 a d . . .
C38 C 0.53160(18) 0.6510(4) 0.3494(3) 0.0392(11) Uani 1 4 a d . . .
H38 H 0.5178 0.7297 0.3462 0.047 Uiso 1 4 a calc R . .
C39 C 0.48829(19) 0.5604(4) 0.3621(3) 0.0473(13) Uani 1 4 a d . . .
H39 H 0.4456 0.5788 0.3672 0.057 Uiso 1 4 a calc R . .
C40 C 0.5079(2) 0.4426(4) 0.3673(3) 0.0394(12) Uani 1 4 a d . . .
H40 H 0.4786 0.3821 0.3758 0.047 Uiso 1 4 a calc R . .
C41 C 0.5705(2) 0.4164(4) 0.3597(2) 0.0391(11) Uani 1 4 a d . . .
H41 H 0.5838 0.3375 0.3630 0.047 Uiso 1 4 a calc R . .
C42 C 0.6151(2) 0.5062(3) 0.3470(3) 0.0340(11) Uani 1 4 a d . . .
H42 H 0.6577 0.4871 0.3423 0.041 Uiso 1 4 a calc R . .
C43 C 0.65112(16) 0.7626(4) 0.2227(2) 0.0266(8) Uani 1 4 a d . . .
C44 C 0.67018(19) 0.8691(4) 0.1899(2) 0.0326(9) Uani 1 4 a d . . .
H44 H 0.6815 0.9337 0.2192 0.039 Uiso 1 4 a calc R . .
C45 C 0.6724(2) 0.8800(3) 0.1141(2) 0.0360(10) Uani 1 4 a d . . .
H45 H 0.6856 0.9514 0.0929 0.043 Uiso 1 4 a calc R . .
C46 C 0.6553(2) 0.7863(4) 0.0703(2) 0.0437(11) Uani 1 4 a d . . .
H46 H 0.6568 0.7942 0.0195 0.052 Uiso 1 4 a calc R . .
C47 C 0.6360(3) 0.6803(4) 0.1014(2) 0.0489(13) Uani 1 4 a d . . .
H47 H 0.6239 0.6171 0.0713 0.059 Uiso 1 4 a calc R . .
C48 C 0.6343(2) 0.6670(4) 0.1773(2) 0.0378(11) Uani 1 4 a d . . .
H48 H 0.6221 0.5946 0.1979 0.045 Uiso 1 4 a calc R . .
O1 O 0.7752(2) 1.0030(2) 0.4392(2) 0.0594(12) Uani 1 4 a d . . .
O2 O 0.73755(18) 1.0761(2) 0.33333(17) 0.0546(10) Uani 1 4 a d . . .
O3 O 0.8622(2) 1.0726(4) 0.2671(2) 0.0906(16) Uani 1 4 a d . . .
O4 O 0.8380(3) 0.9966(3) 0.1591(2) 0.0711(13) Uani 1 4 a d . . .
O5 O 0.90654(13) 0.7541(3) 0.15295(17) 0.0511(8) Uani 1 4 a d . . .
O6 O 0.81114(14) 0.7064(3) 0.10910(15) 0.0507(8) Uani 1 4 a d . . .
O7 O 0.74671(19) 0.4837(2) 0.27314(18) 0.0480(8) Uani 1 4 a d . . .
O8 O 0.83567(15) 0.5194(3) 0.21063(19) 0.0423(8) Uani 1 4 a d . . .
P1 P 0.85349(4) 0.70412(8) 0.43100(5) 0.0240(2) Uani 1 4 a d . . .
P2 P 0.65224(4) 0.74551(8) 0.32268(5) 0.0235(2) Uani 1 4 a d . . .
Cl Cl 0.70776(6) 0.62492(13) 0.47583(6) 0.0577(4) Uani 1 4 a d . . .
Ir Ir 0.753669(7) 0.725749(11) 0.374405(7) 0.02134(4) Uani 1 4 a 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
C1 C2 1.359(6) . ?
C1 C5 1.491(6) . ?
C1 Ir 2.015(4) . ?
C2 C7 1.468(6) . ?
C2 C3 1.479(6) . ?
C3 C4 1.361(5) . ?
C3 C9 1.494(5) . ?
C4 C11 1.501(5) . ?
C4 Ir 2.011(4) . ?
C5 O1 1.201(7) . ?
C5 O2 1.336(5) . ?
C6 O2 1.470(5) . ?
C6 H3 0.9600 . ?
C6 H2 0.9600 . ?
C6 H1 0.9600 . ?
C7 O3 1.243(7) . ?
C7 O4 1.284(7) . ?
C8A O3 1.517(10) . ?
C8A C8 1.89(2) . ?
C8 O4 1.509(11) . ?
C9 O5 1.206(5) . ?
C9 O6 1.329(5) . ?
C10 O6 1.456(5) . ?
C10 H4 0.9600 . ?
C10 H6 0.9600 . ?
C10 H5 0.9600 . ?
C11 O7 1.207(5) . ?
C11 O8 1.336(5) . ?
C12 O8 1.458(5) . ?
C12 H9 0.9600 . ?
C12 H8 0.9600 . ?
C12 H7 0.9600 . ?
C13 C14 1.393(5) . ?
C13 C18 1.393(5) . ?
C13 P1 1.851(4) . ?
C14 C15 1.403(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.376(6) . ?
C19 C24 1.407(6) . ?
C19 P1 1.838(4) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.388(6) . ?
C25 C30 1.392(5) . ?
C25 P1 1.840(4) . ?
C26 C27 1.382(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.375(6) . ?
C31 C36 1.413(7) . ?
C31 P2 1.841(4) . ?
C32 C33 1.402(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.382(5) . ?
C37 C42 1.404(5) . ?
C37 P2 1.838(4) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.393(5) . ?
C43 C48 1.398(6) . ?
C43 P2 1.830(4) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.366(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.391(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
P1 Ir 2.3613(10) . ?
P2 Ir 2.3528(9) . ?
Cl Ir 2.3717(11) . ?
