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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000699.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_2000699
loop_
_publ_author_name
'Janik, T. S.'
'Churchill, M. R.'
'See, R. F.'
'Randall, S. L.'
'McFarland, J. M.'
'Atwood, J. D.'
_publ_section_title
;
 Structure of
 <i>trans</i>-carbonylmethylbis(tri-<i>p</i>-tolylphosphine)iridium(I),
 <i>trans</i>-[Ir(CO)(CH~3~){P(<i>p</i>-C~6~H~4~CH~3~)~3~}~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1493
_journal_page_last               1495
_journal_paper_doi               10.1107/S0108270191014890
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C44 H45 Ir O P2'
_chemical_formula_weight         843.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.654(3)
_cell_length_b                   10.5810(10)
_cell_length_c                   16.8200(10)
_cell_volume                     3853.8(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.562
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1696
_cod_data_source_file            br0014.cif
_cod_data_source_block           br0014a
_cod_original_cell_volume        3853.8(6)
_cod_original_formula_sum        'C44 H45 Ir1 O1 P2'
_cod_database_code               2000699
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ir(1) .90480(10) .86930(10) 1.0000 .0350(10)
P(1) .98790(10) .9796(3) .9499(3) .0360(10)
P(2) .82610(10) .7587(3) 1.0603(3) .0340(10)
C(1) .8491(7) .9841(16) .9556(10) .061(5)
O(1) .8153(6) 1.0483(15) .9252(11) .119(7)
C(2) .9691(6) .7199(13) 1.0387(8) .0454(4)
C(11) .8018(4) .6275(10) .9929(15) .036(3)
C(12) .8170(5) .5026(11) 1.0106(9) .035(4)
C(13) .7984(7) .4138(14) .9567(10) .058(5)
C(14) .7685(6) .4388(16) .8895(10) .058(5)
C(15) .7523(7) .5641(16) .8757(11) .063(6)
C(16) .7701(7) .6575(12) .9261(9) .053(5)
C(17) .7495(10) .3383(16) .8296(14) .098(9)
C(21) .8395(6) .6852(12) 1.1588(7) .035(4)
C(22) .7981(6) .5998(13) 1.1901(8) .048(5)
C(23) .8064(7) .5492(13) 1.2641(8) .051(5)
C(24) .8571(7) .5831(15) 1.3097(8) .050(5)
C(25) .8991(6) .6659(14) 1.2781(8) .053(5)
C(26) .8906(6) .7174(12) 1.2040(8) .043(4)
C(27) .8655(10) .529(2) 1.3945(10) .089(9)
C(31) .7535(6) .8428(12) 1.0777(7) .036(4)
C(32) .6962(6) .7849(13) 1.0745(10) .056(5)
C(33) .6420(7) .8523(16) 1.0871(10) .059(6)
C(34) .6450(7) .9812(17) 1.1037(10) .047(5)
C(35) .6996(7) 1.0351(16) 1.1109(10) .061(6)
C(36) .7543(6) .9692(13) 1.0974(9) .048(5)
C(37) .5842(8) 1.0547(19) 1.1099(12) .080(7)
C(41) 1.0314(6) .9107(12) .8666(8) .042(4)
C(42) 1.0231(7) .7871(13) .8451(9) .055(5)
C(43) 1.0540(8) .7377(15) .7808(10) .070(6)
C(44) 1.0940(7) .8092(15) .7341(9) .059(5)
C(45) 1.1030(7) .9315(15) .7565(9) .055(5)
C(46) 1.0721(7) .9849(17) .8205(9) .055(5)
C(47) 1.1256(11) .753(2) .6642(11) .092(8)
C(51) 1.0457(6) 1.0142(12) 1.0284(7) .036(4)
C(52) 1.0228(6) 1.0355(15) 1.1036(9) .051(5)
C(53) 1.0602(7) 1.0727(15) 1.1640(8) .054(5)
C(54) 1.1218(7) 1.0933(12) 1.1541(9) .047(5)
C(55) 1.1438(7) 1.0713(13) 1.0757(11) .057(6)
C(56) 1.1076(6) 1.0301(14) 1.0128(12) .060(7)
C(57) 1.1611(8) 1.1358(16) 1.2217(10) .074(6)
C(61) .9708(5) 1.1369(12) .9127(8) .039(4)
C(62) .9417(6) 1.1520(14) .8390(8) .049(5)
C(63) .9248(7) 1.2704(14) .8103(10) .057(5)
C(64) .9357(6) 1.3777(14) .8572(10) .052(5)
C(65) .9619(6) 1.3615(13) .9276(9) .050(5)
C(66) .9790(7) 1.2456(13) .9578(10) .052(5)
C(67) .9148(8) 1.5081(5) .8267(11) .071(6)
H(2C) .9723 .7196 1.0956 .19(7)
H(2A) 1.0090 .7344 1.0155 .19(7)
H(2B) .9544 .6394 1.0203 .19(7)
H(12A) .8392 .4802 1.0580 .17(10)
H(13A) .8074 .3271 .9688 .10(6)
H(15A) .7299 .5850 .8283 .14(9)
H(16A) .7592 .7439 .9156 .03(3)
H(17A) .7647 .2580 .8474 .13(5)
H(17B) .7052 .3357 .8268 .13(5)
H(17C) .7660 .3567 .7779 .13(5)
H(22A) .7625 .5759 1.1595 .04(4)
H(23A) .7770 .4898 1.2849 .05(4)
H(25A) .9349 .6876 1.3089 .03(3)
H(26A) .9204 .7759 1.1831 .02(3)
H(27A) .9030 .5614 1.4170 .08(3)
H(27B) .8313 .5523 1.4275 .08(3)
H(27C) .8680 .4384 1.3912 .08(3)
H(32A) .6940 .6970 1.0607 .06(4)
H(33A) .6028 .8098 1.0858 .07(5)
H(35A) .7011 1.1221 1.1268 .09(6)
H(36A) .7931 1.0130 1.0998 .04(4)
H(37A) .5929 1.1413 1.1227 .15(6)
H(37B) .5637 1.0504 1.0594 .15(6)
H(37C) .5581 1.0190 1.1502 .15(6)
H(42A) .9944 .7357 .8741 .05(4)
H(43A) 1.0483 .6501 .7679 .14(9)
H(45A) 1.1305 .9832 .7257 .07(5)
H(46A) 1.0798 1.0708 .8359 .19(14)
H(47A) 1.1505 .8168 .6397 .25(10)
H(47B) 1.1516 .6850 .6822 .25(10)
H(47C) 1.0964 .7206 .6262 .25(10)
H(52A) .9800 1.0183 1.1136 .07(5)
H(53A) 1.0425 1.0886 1.2154 .01(2)
H(55A) 1.1870 1.0847 1.0661 .02(3)
H(56A) 1.1244 1.0148 .9609 .09(7)
H(57A) 1.1360 1.1438 1.2685 .14(5)
H(57B) 1.1934 1.0754 1.2313 .14(5)
H(57C) 1.1790 1.2163 1.2090 .14(5)
H(62A) .9328 1.0785 .8075 .06(4)
H(63A) .9070 1.2800 .7584 .05(4)
H(65A) .9697 1.4355 .9590 .03(3)
H(66A) .9970 1.2396 1.0098 .08(6)
H(67A) .9254 1.5711 .8655 .11(4)
H(67B) .9353 1.5265 .7775 .11(4)
H(67C) .8709 1.5082 .8185 .11(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Ir(1) P(2) 175.10(10)
P(2) Ir(1) C(1) 91.7(5)
P(2) Ir(1) C(2) 88.5(3)
Ir(1) P(1) C(41) 118.5(4)
C(41) P(1) C(51) 106.0(6)
C(41) P(1) C(61) 101.8(6)
Ir(1) P(2) C(11) 108(6)
C(11) P(2) C(21) 106.0(7)
C(11) P(2) C(31) 102.5(5)
Ir(1) C(1) O(1) 175.9(16)
P(2) C(11) C(16) 118.1(9)
C(11) C(12) C(13) 116.2(15)
C(13) C(14) C(15) 117.0(15)
C(15) C(14) C(17) 119.1(15)
C(11) C(16) C(15) 119.3(13)
P(2) C(21) C(26) 120.8(10)
C(21) C(22) C(23) 121.2(12)
C(23) C(24) C(25) 118.4(12)
C(25) C(24) C(27) 121.1(14)
C(21) C(26) C(25) 120.5(12)
P(2) C(31) C(36) 119.9(9)
C(31) C(32) C(33) 121.5(13)
C(33) C(34) C(35) 118.9(15)
C(35) C(34) C(37) 123.0(16)
C(31) C(36) C(35) 120.9(13)
P(1) C(41) C(46) 121.2(11)
C(41) C(42) C(43) 120.5(14)
C(43) C(44) C(45) 116.6(14)
C(45) C(44) C(47) 122.4(15)
C(41) C(46) C(45) 120.1(15)
P(1) C(51) C(56) 123.0(11)
C(51) C(52) C(53) 121.4(13)
C(53) C(54) C(55) 114.6(13)
C(55) C(54) C(57) 124.4(14)
C(51) C(56) C(55) 116.4(16)
P(1) C(61) C(66) 123.0(10)
C(61) C(62) C(63) 121.9(13)
C(63) C(64) C(65) 118.1(14)
C(65) C(64) C(67) 122.7(14)
C(61) C(66) C(65) 120.1(14)
P(1) Ir(1) C(1) 91.6(5)
P(1) Ir(1) C(2) 88.7(3)
C(1) Ir(1) C(2) 172.8(6)
Ir(1) P(1) C(51) 111.5(4)
Ir(1) P(1) C(61) 115.5(4)
C(51) P(1) C(61) 101.6(6)
Ir(1) P(2) C(21) 119.4(4)
Ir(1) P(2) C(31) 117.3(4)
C(21) P(2) C(31) 101.2(6)
P(2) C(11) C(12) 120.6(15)
C(12) C(11) C(16) 121.3(15)
C(12) C(13) C(14) 124.8(14)
C(3) C(14) C(17) 123.8(15)
C(14) C(15) C(16) 121.3(15)
P(2) C(21) C(22) 121.0(10)
C(22) C(21) C(26) 118.1(11)
C(22) C(23) C(24) 120.5(13)
C(23) C(24) C(27) 120.5(14)
C(24) C(25) C(26) 121.1(13)
P(2) C(31) C(32) 123.3(10)
C(32) C(31) C(36) 116.8(12)
C(32) C(33) C(34) 119.6(14)
C(33) C(34) C(37) 118.1(14)
C(34) C(35) C(36) 122.1(15)
P(1) C(41) C(42) 120.9(11)
C(42) C(41) C(46) 117.8(13)
C(42) C(43) C(44) 122.7(14)
C(43) C(44) C(47) 120.9(15)
C(44) C(45) C(46) 122.2(15)
P(1) C(51) C(52) 116.3(10)
C(52) C(51) C(56) 120.4(13)
C(52) C(53) C(54) 122.6(14)
C(53) C(54) C(57) 121.0(14)
C(54) C(55) C(56) 124.6(14)
P(1) C(61) C(62) 120.1(10)
C(62) C(61) C(66) 116.5(12)
C(62) C(63) C(64) 119.3(14)
C(63) C(64) C(67) 119.2(14)
C(64) C(65) C(66) 124.1(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ir(1) P(1) 2.305(3)
Ir(1) C(1) 1.867(17)
P(1) C(41) 1.838(14)
P(1) C(61) 1.816(13)
P(2) C(21) 1.853(13)
C(1) O(1) 1.12(2)
C(11) C(16) 1.36(3)
C(13) C(14) 1.33(2)
C(14) C(17) 1.52(3)
C(21) C(22) 1.378(18)
C(22) C(23) 1.368(19)
C(24) C(25) 1.37(2)
C(25) C(26) 1.37(2)
C(31) C(36) 1.378(19)
C(33) C(34) 1.39(2)
C(34) C(37) 1.53(2)
C(41) C(42) 1.369(19)
C(42) C(43) 1.37(2)
C(44) C(45) 1.36(2)
C(45) C(46) 1.39(2)
C(51) C(56) 1.377(18)
C(53) C(54) 1.36(2)
C(54) C(57) 1.49(2)
C(61) C(62) 1.400(19)
C(62) C(63) 1.39(2)
C(64) C(65) 1.32(2)
C(65) C(66) 1.38(2)
Ir(1) P(2) 2.302(3)
Ir(1) C(2) 2.206(13)
P(1) C(51) 1.856(13)
P(2) C(11) 1.868(18)
P(2) C(31) 1.830(13)
C(11) C(12) 1.393(17)
C(12) C(13) 1.37(2)
C(14) C(15) 1.39(2)
C(15) C(16) 1.36(2)
C(21) C(26) 1.387(18)
C(23) C(24) 1.39(2)
C(24) C(27) 1.55(2)
C(31) C(32) 1.384(18)
C(32) C(33) 1.39(2)
C(34) C(35) 1.32(2)
C(35) C(36) 1.39(2)
C(41) C(46) 1.41(2)
C(43) C(44) 1.39(2)
C(44) C(47) 1.49(3)
C(51) C(52) 1.377(19)
C(52) C(53) 1.36(2)
C(54) C(55) 1.42(2)
C(55) C(56) 1.39(2)
C(61) C(66) 1.389(19)
C(63) C(64) 1.40(2)
C(64) C(67) 1.54(2)