data_2006501
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1190
_journal_page_last   1192
_publ_section_title
;
 Carbonylchloro[2-(diphenylphosphinyl)thiophenolato-P,S]hydridotriphenyl-
phosphineiridium(III)--Dichloromethane Solvate(4:1)
;
loop_
_publ_author_name
  'Dahlenburg, Lutz'
_chemical_formula_sum   'C37.25 H30.50 Cl1.50 Ir O P2 S'
_chemical_formula_iupac
   '[Ir H Cl (CO) (C18 H15 P) (C18 H24 P S)]0.25C H2 Cl2'
_chemical_formula_weight   833.49
_symmetry_cell_setting   Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall   '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a   13.8690(10)
_cell_length_b   12.606(2)
_cell_length_c   19.699(5)
_cell_angle_alpha   90.00
_cell_angle_beta   96.940(10)
_cell_angle_gamma   90.00
_cell_volume   3418.8(11)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.619
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0555
_refine_ls_wR_factor_obs  .1462
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ir  .70058(3)  -.07531(3)  .89228(2)  .04114(14) Uani d D 1 . Ir
  H  .798(4)  -.121(8)  .932(5)  .06(3)   Uiso d D 1 . H
  Cl1  .6397(2)  -.0579(2) 1.0024(2)  .0712(8) Uani d . 1 . Cl
  Cl2  .9802(4)  -.5349(5)  .9292(3)  .0666(14) Uani d P  .50 . Cl
  S  .7779(2)  -.0859(2)  .79230(13)  .0555(6) Uani d . 1 . S
  P1  .7655(2)  .0935(2)  .90528(11)  .0402(5) Uani d . 1 . P
  P2  .6482(2)  -.2533(2)  .88558(11)  .0399(5) Uani d . 1 . P
  O  .5191(8)  .0017(8)  .8114(5)  .102(3) Uani d D 1 . O
  C1  .5850(8)  -.0253(9)  .8400(7)  .063(3) Uani d D 1 . C
  C2  .8512(6)  .1104(7)  .8433(5)  .043(2) Uani d . 1 . C
  C3  .8511(7)  .0291(8)  .7932(5)  .049(2) Uani d . 1 . C
  C4  .9148(7)  .0396(9)  .7454(5)  .058(3) Uani d . 1 . C
  H4  .9164(7)  -.0121(9)  .7119(5)  .086 Uiso calc R 1 . H
  C5  .9770(8)  .1262(10)  .7462(6)  .067(3) Uani d . 1 . C
  H5 1.0191(8)  .1320(10)  .7131(6)  .101 Uiso calc R 1 . H
  C6  .9770(9)  .2026(10)  .7950(6)  .071(3) Uani d . 1 . C
  H6 1.0196(9)  .2597(10)  .7959(6)  .106 Uiso calc R 1 . H
  C7  .9126(7)  .1939(8)  .8433(6)  .059(3) Uani d . 1 . C
  H7  .9115(7)  .2465(8)  .8763(6)  .089 Uiso calc R 1 . H
  C8  .8332(7)  .1258(8)  .9871(5)  .047(2) Uani d . 1 . C
  C9  .8820(10)  .0485(9) 1.0259(6)  .077(4) Uani d . 1 . C
  H9  .8756(10)  -.0219(9) 1.0120(6)  .115 Uiso calc R 1 . H
  C10  .9412(14)  .0735(12) 1.0860(8)  .115(6) Uani d . 1 . C
  H10  .9728(14)  .0195(12) 1.1120(8)  .172 Uiso calc R 1 . H
  C11  .9532(11)  .1747(12) 1.1068(7)  .096(5) Uani d . 1 . C
  H11  .9983(11)  .1915(12) 1.1441(7)  .143 Uiso calc R 1 . H
  C12  .8990(11)  .2525(11) 1.0727(7)  .087(4) Uani d . 1 . C
  H12  .9007(11)  .3213(11) 1.0899(7)  .130 Uiso calc R 1 . H
  C13  .8402(9)  .2278(9) 1.0113(6)  .066(3) Uani d . 1 . C
  H13  .8056(9)  .2815(9)  .9869(6)  .099 Uiso calc R 1 . H
  C14  .6769(7)  .1988(6)  .8891(4)  .040(2) Uani d . 1 . C
  C15  .6786(7)  .2729(8)  .8384(5)  .050(2) Uani d . 1 . C
  H15  .7305(7)  .2743(8)  .8125(5)  .075 Uiso calc R 1 . H
  C16  .6029(9)  .3466(8)  .8250(6)  .064(3) Uani d . 1 . C
  H16  .6043(9)  .3956(8)  .7898(6)  .096 Uiso calc R 1 . H
  C17  .5279(8)  .3472(8)  .8629(6)  .061(3) Uani d . 1 . C
  H17  .4792(8)  .3979(8)  .8546(6)  .092 Uiso calc R 1 . H
  C18  .5233(8)  .2735(9)  .9132(6)  .069(3) Uani d . 1 . C
  H18  .4707(8)  .2728(9)  .9384(6)  .103 Uiso calc R 1 . H
  C19  .5981(8)  .1988(9)  .9268(6)  .063(3) Uani d . 1 . C
  H19  .5952(8)  .1490(9)  .9613(6)  .094 Uiso calc R 1 . H
  C20  .5171(6)  -.2675(7)  .8667(4)  .045(2) Uani d . 1 . C
  C21  .4564(7)  -.1965(8)  .8965(5)  .054(2) Uani d . 1 . C
  H21  .4834(7)  -.1433(8)  .9255(5)  .080 Uiso calc R 1 . H
  C22  .3572(8)  -.2053(9)  .8827(6)  .062(3) Uani d . 1 . C
  H22  .3171(8)  -.1577(9)  .9021(6)  .093 Uiso calc R 1 . H
  C23  .3168(8)  -.2855(10)  .8399(5)  .062(3) Uani d . 1 . C
  H23  .2497(8)  -.2904(10)  .8301(5)  .094 Uiso calc R 1 . H
  C24  .3757(8)  -.3582(9)  .8117(6)  .063(3) Uani d . 1 . C
  H24  .3483(8)  -.4122(9)  .7836(6)  .095 Uiso calc R 1 . H
  C25  .4756(7)  -.3495(7)  .8260(5)  .053(2) Uani d . 1 . C
  H25  .5154(7)  -.3990(7)  .8081(5)  .079 Uiso calc R 1 . H
  C26  .6798(7)  -.3312(7)  .9637(5)  .047(2) Uani d . 1 . C
  C27  .6374(9)  -.4305(8)  .9702(6)  .060(3) Uani d . 1 . C
  H27  .5937(9)  -.4574(8)  .9349(6)  .090 Uiso calc R 1 . H
  C28  .6607(9)  -.4889(9) 1.0298(6)  .070(3) Uani d . 1 . C
  H28  .6323(9)  -.5550(9) 1.0341(6)  .104 Uiso calc R 1 . H
  C29  .7243(10)  -.4509(10) 1.0817(6)  .077(4) Uani d . 1 . C
  H29  .7394(10)  -.4913(10) 1.1211(6)  .116 Uiso calc R 1 . H
  C30  .7666(11)  -.3529(10) 1.0767(6)  .083(4) Uani d . 1 . C
  H30  .8095(11)  -.3270(10) 1.1128(6)  .125 Uiso calc R 1 . H
  C31  .7453(9)  -.2916(9) 1.0170(6)  .071(3) Uani d . 1 . C
  H31  .7744(9)  -.2258(9) 1.0132(6)  .106 Uiso calc R 1 . H
  C32  .6947(7)  -.3311(7)  .8175(5)  .047(2) Uani d . 1 . C
  C33  .7594(8)  -.4132(8)  .8318(6)  .063(3) Uani d . 1 . C
  H33  .7822(8)  -.4300(8)  .8769(6)  .094 Uiso calc R 1 . H
  C34  .7906(10)  -.4714(10)  .7774(8)  .079(4) Uani d . 1 . C
  H34  .8325(10)  -.5287(10)  .7866(8)  .119 Uiso calc R 1 . H
  C35  .7597(11)  -.4443(11)  .7114(8)  .083(4) Uani d . 1 . C
  H35  .7828(11)  -.4813(11)  .6758(8)  .124 Uiso calc R 1 . H
  C36  .6947(10)  -.3625(11)  .6968(6)  .075(4) Uani d . 1 . C
  H36  .6726(10)  -.3460(11)  .6516(6)  .113 Uiso calc R 1 . H
  C37  .6620(9)  -.3046(9)  .7495(6)  .067(3) Uani d . 1 . C
  H37  .6188(9)  -.2487(9)  .7398(6)  .101 Uiso calc R 1 . H
  C38  .945(3)  -.463(4)  .990(2)  .067(12) Uiso d P  .25 . C
  H38A  .880(3)  -.485(4)  .997(2)  .101 Uiso calc PR  .25 . H
  H38B  .941(3)  -.390(4)  .974(2)  .101 Uiso calc PR  .25 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ir  .0562(2)  .0342(2)  .0325(2)  -.0059(2)  .00304(14)  -.00099(15)
  Cl1  .094(2)  .060(2)  .060(2)  -.0037(15)  .0112(15)  -.0007(13)
  Cl2  .080(4)  .055(3)  .063(3)  -.012(3)  .002(3)  -.003(3)
  S  .079(2)  .0448(13)  .0436(13)  -.0047(12)  .0125(12)  -.0049(11)
  P1  .0496(12)  .0362(12)  .0345(11)  -.0056(10)  .0042(9)  -.0012(9)
  P2  .0530(13)  .0297(11)  .0361(11)  .0003(9)  .0013(9)  -.0005(9)
  O  .158(11)  .067(6)  .086(8)  -.038(7)  .033(7)  .001(5)
  C1  .065(8)  .035(6)  .090(10)  -.002(6)  .017(7)  .006(6)
  C2  .048(5)  .038(4)  .046(5)  .002(4)  .011(4)  .003(4)
  C3  .054(5)  .052(5)  .040(5)  .007(4)  .004(4)  .006(4)
  C4  .060(6)  .067(7)  .047(6)  .013(5)  .012(5)  .006(5)
  C5  .070(7)  .072(7)  .064(7)  .007(6)  .028(6)  .017(6)
  C6  .075(7)  .066(7)  .073(8)  -.017(6)  .015(6)  .005(6)
  C7  .060(6)  .052(6)  .068(7)  -.013(5)  .015(5)  .000(5)
  C8  .050(5)  .047(5)  .042(5)  -.004(4)  .004(4)  -.006(4)
  C9  .106(9)  .054(6)  .060(7)  .004(6)  -.028(7)  -.011(5)
  C10  .160(15)  .095(11)  .071(9)  .025(10)  -.059(10)  -.017(8)
  C11  .115(11)  .088(10)  .072(9)  -.009(9)  -.036(8)  -.032(8)
  C12  .113(10)  .067(8)  .076(8)  -.030(8)  -.004(8)  -.031(7)
  C13  .088(8)  .055(6)  .052(6)  -.011(6)  -.003(5)  -.008(5)
  C14  .066(6)  .023(4)  .032(4)  -.002(4)  .005(4)  -.003(3)
  C15  .059(6)  .051(5)  .042(5)  -.002(5)  .009(4)  .003(4)
  C16  .087(8)  .042(5)  .063(7)  .005(5)  .008(6)  .016(5)
  C17  .066(7)  .043(6)  .073(7)  .014(5)  -.002(6)  -.005(5)
  C18  .070(7)  .061(7)  .076(8)  .011(6)  .019(6)  -.006(6)
  C19  .080(7)  .050(6)  .061(7)  .003(5)  .020(6)  .012(5)
  C20  .051(5)  .043(5)  .039(5)  -.009(4)  -.003(4)  .006(4)
  C21  .063(6)  .051(6)  .046(5)  -.012(5)  .006(5)  -.001(4)
  C22  .059(6)  .068(7)  .062(7)  .002(5)  .016(5)  .000(5)
  C23  .049(5)  .081(8)  .053(6)  -.013(6)  -.009(5)  .010(6)
  C24  .074(7)  .058(6)  .055(6)  -.010(6)  -.007(5)  -.010(5)
  C25  .067(6)  .036(5)  .053(6)  -.011(4)  -.002(5)  -.003(4)
  C26  .061(6)  .041(5)  .038(5)  .004(4)  .002(4)  -.001(4)
  C27  .083(7)  .043(5)  .051(6)  -.005(5)  .001(5)  .013(5)
  C28  .086(8)  .050(6)  .071(8)  -.005(6)  .005(6)  .025(6)
  C29  .102(9)  .076(8)  .052(7)  .007(7)  -.004(6)  .031(6)
  C30  .125(11)  .070(8)  .048(6)  -.009(8)  -.023(7)  .017(6)
  C31  .100(9)  .048(6)  .056(6)  .001(6)  -.023(6)  .008(5)
  C32  .056(5)  .045(5)  .041(5)  -.004(4)  .008(4)  -.005(4)
  C33  .062(6)  .056(7)  .072(7)  .007(5)  .018(5)  -.006(5)
  C34  .081(8)  .059(7)  .102(11)  -.015(6)  .029(8)  -.027(7)
  C35  .092(9)  .078(9)  .086(10)  -.028(7)  .042(8)  -.039(8)
  C36  .098(9)  .083(9)  .046(6)  -.027(8)  .011(6)  -.018(6)
  C37  .088(8)  .063(7)  .050(6)  -.005(6)  .005(6)  -.013(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ir C1 . 1.904(10) yes
  Ir P1 . 2.313(2) yes
  Ir S . 2.357(3) yes
  Ir P2 . 2.357(2) yes
  Ir Cl1 . 2.431(3) yes
  Ir H . 1.59(3) yes
  Cl2 C38 . 1.63(5) ?
  Cl2 C38 3_747 1.79(5) ?
  S C3 . 1.769(11) ?
  P1 C14 . 1.811(9) ?
  P1 C8 . 1.811(9) ?
  P1 C2 . 1.816(9) ?
  P2 C20 . 1.819(9) ?
  P2 C26 . 1.833(9) ?
  P2 C32 . 1.840(9) ?
  O C1 . 1.071(10) ?
  C2 C7 . 1.355(13) ?
  C2 C3 . 1.422(14) ?
  C3 C4 . 1.374(13) ?
  C4 C5 . 1.39(2) ?
  C4 H4 .  .93 ?
  C5 C6 . 1.36(2) ?
  C5 H5 .  .93 ?
  C6 C7 . 1.385(15) ?
  C6 H6 .  .93 ?
  C7 H7 .  .93 ?
  C8 C9 . 1.367(15) ?
  C8 C13 . 1.370(14) ?
  C9 C10 . 1.39(2) ?
  C9 H9 .  .93 ?
  C10 C11 . 1.34(2) ?
  C10 H10 .  .93 ?
  C11 C12 . 1.36(2) ?
  C11 H11 .  .93 ?
  C12 C13 . 1.41(2) ?
  C12 H12 .  .93 ?
  C13 H13 .  .93 ?
  C14 C15 . 1.370(12) ?
  C14 C19 . 1.393(13) ?
  C15 C16 . 1.404(14) ?
  C15 H15 .  .93 ?
  C16 C17 . 1.35(2) ?
  C16 H16 .  .93 ?
  C17 C18 . 1.37(2) ?
  C17 H17 .  .93 ?
  C18 C19 . 1.403(15) ?
  C18 H18 .  .93 ?
  C19 H19 .  .93 ?
  C20 C25 . 1.390(12) ?
  C20 C21 . 1.404(14) ?
  C21 C22 . 1.375(14) ?
  C21 H21 .  .93 ?
  C22 C23 . 1.39(2) ?
  C22 H22 .  .93 ?
  C23 C24 . 1.39(2) ?
  C23 H23 .  .93 ?
  C24 C25 . 1.385(14) ?
  C24 H24 .  .93 ?
  C25 H25 .  .93 ?
  C26 C27 . 1.396(13) ?
  C26 C31 . 1.395(14) ?
  C27 C28 . 1.390(14) ?
  C27 H27 .  .93 ?
  C28 C29 . 1.35(2) ?
  C28 H28 .  .93 ?
  C29 C30 . 1.38(2) ?
  C29 H29 .  .93 ?
  C30 C31 . 1.408(15) ?
  C30 H30 .  .93 ?
  C31 H31 .  .93 ?
  C32 C33 . 1.376(14) ?
  C32 C37 . 1.402(14) ?
  C33 C34 . 1.41(2) ?
  C33 H33 .  .93 ?
  C34 C35 . 1.36(2) ?
  C34 H34 .  .93 ?
  C35 C36 . 1.38(2) ?
  C35 H35 .  .93 ?
  C36 C37 . 1.39(2) ?
  C36 H36 .  .93 ?
  C37 H37 .  .93 ?
  C38 Cl2 3_747 1.79(5) ?
  C38 H38A .  .97 ?
  C38 H38B .  .97 ?