#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009095.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_2009095
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1814
_journal_page_last  1815
_publ_section_title
;
The first amidozirconium(IV)--porphyrin complex:
cis-[bis(trimethylsilyl)amido]chloro(tetraphenylporphyrinato)zirconium(IV)
;
loop_
_publ_author_name
  'Kim, Hee-Joon'
  'Kim, Kimoon'
_chemical_formula_sum  'C50 H46 Cl N5 Si2 Zr'
_chemical_formula_iupac  '[Zr Cl (C44 H28 N4) (C6 H18 N Si2)]'
_chemical_formula_weight  899.77
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  11.9557(7)
_cell_length_b  12.1110(7)
_cell_length_c  17.9310(10)
_cell_angle_alpha  99.7900(10)
_cell_angle_beta  98.9430(10)
_cell_angle_gamma  114.3650(10)
_cell_volume  2255.9(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  188(2)
_exptl_crystal_density_diffrn  1.325
_diffrn_ambient_temperature  188(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Zr  .280395(15)  .874003(15)  .770943(9)  .01695(5) Uani d . 1 . . Zr
  Cl  .10331(4)  .90116(5)  .81720(3)  .02860(10) Uani d . 1 . . Cl
  Si1  .01829(5)  .70372(5)  .62197(3)  .02687(11) Uani d . 1 . . Si
  Si2  .17148(5)  .96824(6)  .62373(3)  .02923(12) Uani d . 1 . . Si
  N1  .32041(14)  .71043(14)  .73263(9)  .0212(3) Uani d . 1 . . N
  N2  .27993(14)  .79253(14)  .87753(9)  .0210(3) Uani d . 1 . . N
  N3  .40706(14) 1.05042(13)  .86771(8)  .0195(3) Uani d . 1 . . N
  N4  .45073(14)  .96798(14)  .72372(8)  .0205(3) Uani d . 1 . . N
  N5  .16172(14)  .84100(15)  .66167(9)  .0232(3) Uani d . 1 . . N
  C1  .35643(18)  .68893(17)  .66370(11)  .0238(4) Uani d . 1 . . C
  C2  .3401(2)  .56225(19)  .64274(12)  .0314(4) Uani d . 1 . . C
  H2  .3564  .5235  .5972  .038 Uiso calc R 1 . . H
  C3  .2975(2)  .50793(19)  .69926(13)  .0317(4) Uani d . 1 . . C
  H3  .2796  .4239  .7016  .038 Uiso calc R 1 . . H
  C4  .28401(18)  .59849(17)  .75492(11)  .0248(4) Uani d . 1 . . C
  C5  .23791(18)  .57520(17)  .82053(11)  .0242(4) Uani d . 1 . . C
  C6  .23460(17)  .66734(17)  .87741(11)  .0232(3) Uani d . 1 . . C
  C7  .18647(19)  .64701(19)  .94523(11)  .0287(4) Uani d . 1 . . C
  H7  .1485  .5683  .9583  .034 Uiso calc R 1 . . H
  C8  .20489(19)  .76002(18)  .98720(11)  .0274(4) Uani d . 1 . . C
  H8  .1812  .7760 1.0352  .033 Uiso calc R 1 . . H
  C9  .26640(17)  .85145(17)  .94662(10)  .0219(3) Uani d . 1 . . C
  C10  .30958(17)  .98021(17)  .97469(10)  .0211(3) Uani d . 1 . . C
  C11  .38218(17) 1.07157(17)  .94060(10)  .0210(3) Uani d . 1 . . C
  C12  .45134(18) 1.20234(18)  .98046(11)  .0259(4) Uani d . 1 . . C
  H12  .4484 1.2414 1.0309  .031 Uiso calc R 1 . . H
  C13  .52175(18) 1.26066(17)  .93370(11)  .0262(4) Uani d . 1 . . C
  H13  .5789 1.3484  .9453  .031 Uiso calc R 1 . . H
  C14  .49477(17) 1.16651(17)  .86365(10)  .0217(3) Uani d . 1 . . C
  C15  .55473(17) 1.18843(16)  .80290(11)  .0222(3) Uani d . 1 . . C
  C16  .53506(17) 1.09398(17)  .73817(11)  .0227(3) Uani d . 1 . . C
  C17  .59821(19) 1.11332(18)  .67628(11)  .0285(4) Uani d . 1 . . C
  H17  .6599 1.1921  .6721  .034 Uiso calc R 1 . . H
  C18  .55487(19) 1.00014(18)  .62480(11)  .0278(4) Uani d . 1 . . C
  H18  .5793  .9841  .5771  .033 Uiso calc R 1 . . H
  C19  .46553(17)  .90856(17)  .65492(10)  .0224(3) Uani d . 1 . . C
  C20  .41635(17)  .77894(17)  .62479(10)  .0230(3) Uani d . 1 . . C
  C21  .1869(2)  .44403(18)  .82979(12)  .0303(4) Uani d . 1 . . C
  C22  .0749(2)  .3499(2)  .77909(15)  .0414(5) Uani d . 1 . . C
  H22  .0323  .3678  .7363  .050 Uiso calc R 1 . . H
  C23  .0240(3)  .2292(2)  .79026(19)  .0547(7) Uani d . 1 . . C
  H23  -.0540  .1646  .7555  .066 Uiso calc R 1 . . H
  C24  .0852(3)  .2025(3)  .8508(2)  .0613(8) Uani d . 1 . . C
  H24  .0493  .1197  .8586  .074 Uiso calc R 1 . . H
  C25  .1975(3)  .2937(3)  .8999(2)  .0665(9) Uani d . 1 . . C
  H25  .2410  .2741  .9413  .080 Uiso calc R 1 . . H
  C26  .2489(3)  .4151(2)  .88994(17)  .0492(6) Uani d . 1 . . C
  H26  .3274  .4787  .9248  .059 Uiso calc R 1 . . H
  C27  .27571(17) 1.02642(17) 1.04646(10)  .0222(3) Uani d . 1 . . C
  C28  .18071(19) 1.06480(19) 1.03727(12)  .0286(4) Uani d . 1 . . C
  H28  .1393 1.0613  .9859  .034 Uiso calc R 1 . . H
  C29  .1455(2) 1.1083(2) 1.10218(13)  .0334(4) Uani d . 1 . . C
  H29  .0794 1.1340 1.0955  .040 Uiso calc R 1 . . H
  C30  .2054(2) 1.1145(2) 1.17596(13)  .0362(5) Uani d . 1 . . C
  H30  .1812 1.1447 1.2207  .043 Uiso calc R 1 . . H
  C31  .2995(2) 1.0774(3) 1.18545(13)  .0449(6) Uani d . 1 . . C
  H31  .3413 1.0823 1.2370  .054 Uiso calc R 1 . . H
  C32  .3351(2) 1.0329(2) 1.12083(12)  .0386(5) Uani d . 1 . . C
  H32  .4008 1.0067 1.1280  .046 Uiso calc R 1 . . H
  C33  .64595(19) 1.32113(18)  .80892(11)  .0273(4) Uani d . 1 . . C
  C34  .6025(2) 1.4111(2)  .80506(14)  .0368(5) Uani d . 1 . . C
  H34  .5135 1.3875  .7972  .044 Uiso calc R 1 . . H
  C35  .6881(3) 1.5354(2)  .81264(16)  .0507(6) Uani d . 1 . . C
  H35  .6579 1.5971  .8098  .061 Uiso calc R 1 . . H
  C36  .8158(3) 1.5697(2)  .82413(17)  .0540(7) Uani d . 1 . . C
  H36  .8745 1.6553  .8295  .065 Uiso calc R 1 . . H
  C37  .8592(2) 1.4814(2)  .82789(15)  .0486(6) Uani d . 1 . . C
  H37  .9484 1.5057  .8359  .058 Uiso calc R 1 . . H
  C38  .7751(2) 1.3571(2)  .82024(13)  .0364(5) Uani d . 1 . . C
  H38  .8063 1.2960  .8228  .044 Uiso calc R 1 . . H
  C39  .44490(18)  .73218(18)  .55041(11)  .0254(4) Uani d . 1 . . C
  C40  .5616(2)  .7327(2)  .55178(13)  .0394(5) Uani d . 1 . . C
  H40  .6257  .7662  .6002  .047 Uiso calc R 1 . . H
  C41  .5861(2)  .6849(3)  .48337(14)  .0461(6) Uani d . 1 . . C
  H41  .6668  .6852  .4849  .055 Uiso calc R 1 . . H
  C42  .4952(2)  .6371(2)  .41354(13)  .0393(5) Uani d . 1 . . C
  H42  .5126  .6046  .3664  .047 Uiso calc R 1 . . H
  C43  .3790(2)  .6361(2)  .41151(12)  .0365(5) Uani d . 1 . . C
  H43  .3154  .6024  .3629  .044 Uiso calc R 1 . . H
  C44  .3538(2)  .6840(2)  .47989(12)  .0330(4) Uani d . 1 . . C
  H44  .2729  .6835  .4781  .040 Uiso calc R 1 . . H
  C45  -.0129(2)  .6541(2)  .51289(13)  .0418(5) Uani d . 1 . . C
  H45A  -.0139  .7211  .4913  .050 Uiso calc R 1 . . H
  H45B  -.0936  .5812  .4920  .050 Uiso calc R 1 . . H
  H45C  .0526  .6345  .4995  .050 Uiso calc R 1 . . H
  C46  .0204(2)  .5703(2)  .66054(14)  .0362(5) Uani d . 1 . . C
  H46A  .0352  .5925  .7164  .043 Uiso calc R 1 . . H
  H46B  .0868  .5526  .6467  .043 Uiso calc R 1 . . H
  H46C  -.0598  .4973  .6383  .043 Uiso calc R 1 . . H
  C47  -.1274(2)  .7111(2)  .64447(14)  .0396(5) Uani d . 1 . . C
  H47A  -.1145  .7367  .7001  .048 Uiso calc R 1 . . H
  H47B  -.1989  .6297  .6238  .048 Uiso calc R 1 . . H
  H47C  -.1431  .7706  .6211  .048 Uiso calc R 1 . . H
  C48  .2389(3)  .9684(3)  .53605(15)  .0470(6) Uani d . 1 . . C
  H48A  .1893  .8891  .4979  .056 Uiso calc R 1 . . H
  H48B  .3249  .9815  .5515  .056 Uiso calc R 1 . . H
  H48C  .2370 1.0345  .5139  .056 Uiso calc R 1 . . H
  C49  .0155(2)  .9725(2)  .59595(15)  .0443(6) Uani d . 1 . . C
  H49A  -.0442  .8961  .5578  .053 Uiso calc R 1 . . H
  H49B  .0272 1.0426  .5743  .053 Uiso calc R 1 . . H
  H49C  -.0162  .9810  .6415  .053 Uiso calc R 1 . . H
  C50  .2700(2) 1.1245(2)  .69678(15)  .0426(5) Uani d . 1 . . C
  H50A  .3536 1.1335  .7161  .051 Uiso calc R 1 . . H
  H50B  .2313 1.1297  .7395  .051 Uiso calc R 1 . . H
  H50C  .2755 1.1904  .6721  .051 Uiso calc R 1 . . 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
  Zr  .01774(8)  .01684(8)  .01709(8)  .00833(6)  .00600(6)  .00355(6)
  Cl  .0239(2)  .0420(3)  .0239(2)  .0193(2)  .00856(17)  .00449(18)
  Si1  .0226(2)  .0312(3)  .0231(3)  .0120(2)  .00304(19)  .0008(2)
  Si2  .0314(3)  .0352(3)  .0262(3)  .0191(2)  .0059(2)  .0110(2)
  N1  .0236(7)  .0197(7)  .0219(7)  .0110(6)  .0073(6)  .0044(6)
  N2  .0241(7)  .0199(7)  .0200(7)  .0106(6)  .0078(6)  .0045(6)
  N3  .0197(7)  .0191(7)  .0195(7)  .0083(6)  .0070(5)  .0035(5)
  N4  .0222(7)  .0197(7)  .0200(7)  .0097(6)  .0080(6)  .0034(5)
  N5  .0228(7)  .0273(8)  .0207(7)  .0130(6)  .0054(6)  .0043(6)
  C1  .0258(9)  .0237(9)  .0233(9)  .0132(7)  .0086(7)  .0022(7)
  C2  .0387(11)  .0259(10)  .0339(10)  .0185(9)  .0152(9)  .0027(8)
  C3  .0407(11)  .0237(9)  .0376(11)  .0195(9)  .0158(9)  .0062(8)
  C4  .0276(9)  .0205(8)  .0291(9)  .0133(7)  .0085(7)  .0058(7)
  C5  .0255(9)  .0204(8)  .0275(9)  .0109(7)  .0070(7)  .0066(7)
  C6  .0244(9)  .0218(8)  .0237(9)  .0100(7)  .0060(7)  .0074(7)
  C7  .0318(10)  .0261(9)  .0287(10)  .0106(8)  .0118(8)  .0113(8)
  C8  .0308(10)  .0291(10)  .0244(9)  .0127(8)  .0117(7)  .0094(7)
  C9  .0242(9)  .0255(9)  .0184(8)  .0126(7)  .0080(7)  .0055(7)
  C10  .0217(8)  .0256(9)  .0179(8)  .0128(7)  .0061(6)  .0037(6)
  C11  .0216(8)  .0225(8)  .0195(8)  .0110(7)  .0066(6)  .0031(6)
  C12  .0267(9)  .0245(9)  .0228(9)  .0101(7)  .0076(7)  .0001(7)
  C13  .0260(9)  .0201(8)  .0255(9)  .0061(7)  .0066(7)  -.0006(7)
  C14  .0208(8)  .0211(8)  .0222(8)  .0089(7)  .0063(7)  .0035(7)
  C15  .0216(8)  .0203(8)  .0244(9)  .0081(7)  .0084(7)  .0062(7)
  C16  .0228(8)  .0220(8)  .0241(9)  .0094(7)  .0091(7)  .0072(7)
  C17  .0328(10)  .0266(9)  .0273(9)  .0107(8)  .0160(8)  .0093(8)
  C18  .0324(10)  .0296(10)  .0245(9)  .0134(8)  .0149(8)  .0087(7)
  C19  .0235(9)  .0257(9)  .0206(8)  .0124(7)  .0092(7)  .0059(7)
  C20  .0246(9)  .0258(9)  .0206(8)  .0138(7)  .0080(7)  .0022(7)
  C21  .0386(11)  .0216(9)  .0368(11)  .0158(8)  .0163(9)  .0108(8)
  C22  .0461(13)  .0241(10)  .0497(14)  .0128(10)  .0105(11)  .0077(9)
  C23  .0553(16)  .0232(11)  .077(2)  .0101(11)  .0191(14)  .0085(12)
  C24  .076(2)  .0303(13)  .091(2)  .0271(14)  .0360(18)  .0298(14)
  C25  .079(2)  .0478(17)  .089(2)  .0348(16)  .0203(18)  .0413(17)
  C26  .0576(16)  .0343(12)  .0585(16)  .0216(12)  .0092(13)  .0218(11)
  C27  .0246(9)  .0231(8)  .0213(8)  .0116(7)  .0104(7)  .0050(7)
  C28  .0295(10)  .0342(10)  .0256(9)  .0176(8)  .0082(8)  .0067(8)
  C29  .0317(10)  .0388(11)  .0368(11)  .0218(9)  .0147(9)  .0061(9)
  C30  .0411(12)  .0427(12)  .0297(10)  .0224(10)  .0181(9)  .0036(9)
  C31  .0550(15)  .0720(17)  .0195(10)  .0419(14)  .0088(9)  .0066(10)
  C32  .0438(13)  .0606(15)  .0241(10)  .0372(12)  .0083(9)  .0068(9)
  C33  .0302(10)  .0226(9)  .0246(9)  .0067(8)  .0118(7)  .0044(7)
  C34  .0431(12)  .0245(10)  .0423(12)  .0127(9)  .0164(10)  .0087(9)
  C35  .0702(18)  .0236(11)  .0564(16)  .0164(12)  .0245(14)  .0101(10)
  C36  .0591(17)  .0233(11)  .0571(16)  -.0036(11)  .0247(13)  .0043(10)
  C37  .0339(12)  .0394(13)  .0507(15)  -.0034(10)  .0161(11)  .0053(11)
  C38  .0308(11)  .0331(11)  .0377(11)  .0066(9)  .0128(9)  .0071(9)
  C39  .0307(10)  .0245(9)  .0240(9)  .0142(8)  .0128(7)  .0036(7)
  C40  .0359(12)  .0543(14)  .0284(11)  .0256(11)  .0074(9)  -.0012(9)
  C41  .0446(13)  .0632(16)  .0384(13)  .0339(13)  .0174(10)  .0009(11)
  C42  .0571(14)  .0422(12)  .0280(10)  .0285(11)  .0222(10)  .0058(9)
  C43  .0468(13)  .0388(12)  .0236(10)  .0206(10)  .0088(9)  .0038(8)
  C44  .0352(11)  .0377(11)  .0282(10)  .0191(9)  .0106(8)  .0043(8)
  C45  .0426(13)  .0463(13)  .0276(11)  .0188(11)  .0019(9)  -.0030(9)
  C46  .0282(10)  .0336(11)  .0396(12)  .0093(9)  .0056(9)  .0067(9)
  C47  .0241(10)  .0455(13)  .0414(12)  .0135(9)  .0051(9)  .0002(10)
  C48  .0573(15)  .0626(16)  .0407(13)  .0361(14)  .0224(12)  .0286(12)
  C49  .0425(13)  .0490(14)  .0471(14)  .0276(11)  .0030(10)  .0154(11)
  C50  .0424(13)  .0334(12)  .0525(14)  .0196(10)  .0044(11)  .0125(10)
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
  Zr Cl . 2.5112(5) yes
  Zr N1 . 2.2465(14) yes
  Zr N2 . 2.2948(15) yes
  Zr N3 . 2.2631(15) yes
  Zr N4 . 2.2608(15) yes
  Zr N5 . 2.1009(15) yes
  Si1 N5 . 1.7542(17) ?
  Si1 C46 . 1.870(2) ?
  Si1 C45 . 1.875(2) ?
  Si1 C47 . 1.881(2) ?
  Si2 N5 . 1.7562(17) ?
  Si2 C48 . 1.875(2) ?
  Si2 C50 . 1.877(2) ?
  Si2 C49 . 1.878(2) ?
  N1 C1 . 1.389(2) ?
  N1 C4 . 1.392(2) ?
  N2 C6 . 1.383(2) ?
  N2 C9 . 1.388(2) ?
  N3 C14 . 1.387(2) ?
  N3 C11 . 1.390(2) ?
  N4 C16 . 1.388(2) ?
  N4 C19 . 1.394(2) ?
  C1 C20 . 1.399(3) ?
  C1 C2 . 1.438(3) ?
  C2 C3 . 1.353(3) ?
  C3 C4 . 1.431(3) ?
  C4 C5 . 1.398(3) ?
  C5 C6 . 1.396(3) ?
  C5 C21 . 1.498(3) ?
  C6 C7 . 1.440(3) ?
  C7 C8 . 1.355(3) ?
  C8 C9 . 1.437(3) ?
  C9 C10 . 1.393(2) ?
  C10 C11 . 1.398(2) ?
  C10 C27 . 1.496(2) ?
  C11 C12 . 1.433(2) ?
  C12 C13 . 1.357(3) ?
  C13 C14 . 1.437(2) ?
  C14 C15 . 1.398(2) ?
  C15 C16 . 1.397(2) ?
  C15 C33 . 1.497(2) ?
  C16 C17 . 1.435(2) ?
  C17 C18 . 1.355(3) ?
  C18 C19 . 1.438(2) ?
  C19 C20 . 1.398(3) ?
  C20 C39 . 1.503(2) ?
  C21 C22 . 1.389(3) ?
  C21 C26 . 1.390(3) ?
  C22 C23 . 1.397(3) ?
  C23 C24 . 1.373(4) ?
  C24 C25 . 1.369(5) ?
  C25 C26 . 1.395(3) ?
  C27 C32 . 1.383(3) ?
  C27 C28 . 1.392(3) ?
  C28 C29 . 1.392(3) ?
  C29 C30 . 1.377(3) ?
  C30 C31 . 1.371(3) ?
  C31 C32 . 1.395(3) ?
  C33 C38 . 1.390(3) ?
  C33 C34 . 1.394(3) ?
  C34 C35 . 1.396(3) ?
  C35 C36 . 1.376(4) ?
  C36 C37 . 1.376(4) ?
  C37 C38 . 1.390(3) ?
  C39 C44 . 1.387(3) ?
  C39 C40 . 1.389(3) ?
  C40 C41 . 1.391(3) ?
  C41 C42 . 1.377(3) ?
  C42 C43 . 1.378(3) ?
  C43 C44 . 1.396(3) ?