#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008410.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_2008410
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Tricarbonylbis(1,2,3-triphenyl-1,3-diazaallyl)tungsten(IV)
;
loop_
_publ_author_name
  'Abboud, Khalil A.'
  'He, Yingxia'
  'McElwee-White, Lisa'
_chemical_formula_sum  'C41 H30 N4 O3 W'
_chemical_formula_iupac  '[W (C19 H15 N2)2 (C O)3]'
_chemical_formula_weight  810.54
_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  10.19500(10)
_cell_length_b  10.21640(10)
_cell_length_c  19.31720(10)
_cell_angle_alpha  75.5010(10)
_cell_angle_beta  74.8620(10)
_cell_angle_gamma  64.4740(10)
_cell_volume  1730.56(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.555
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  0.027
_refine_ls_wR_factor_obs  0.058
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
  W -1.448260(10)
  0.432710(10)
  0.276980(10)
  0.02180(5) Uani d . 1 . . W
  N1 -1.2831(3) 0.2705(3) 0.34150(15) 0.0234(5) Uani d . 1 . . N
  C2 -1.2653(3) 0.3684(3) 0.36798(17) 0.0229(6) Uani d . 1 . . C
  N3 -1.3677(3) 0.5017(3) 0.34785(14) 0.0226(5) Uani d . 1 . . N
  N4 -1.2435(3) 0.4270(3) 0.19947(15) 0.0268(6) Uani d . 1 . . N
  C5 -1.2431(4) 0.3328(3) 0.16198(18) 0.0284(7) Uani d . 1 . . C
  N6 -1.3665(3) 0.3066(3) 0.18685(15) 0.0296(6) Uani d . 1 . . N
  O7 -1.7327(3) 0.6070(3) 0.38041(15) 0.0394(6) Uani d . 1 . . O
  C7 -1.6309(3) 0.5428(3) 0.3413(2) 0.0283(7) Uani d . 1 . . C
  O8 -1.6395(3) 0.2429(3) 0.33749(16) 0.0438(7) Uani d . 1 . . O
  C8 -1.5726(3) 0.3144(3) 0.31493(19) 0.0291(7) Uani d . 1 . . C
  O9 -1.6158(3) 0.6976(3) 0.16500(17) 0.0568(8) Uani d . 1 . . O
  C9 -1.5578(4) 0.5985(4) 0.2063(2) 0.0339(8) Uani d . 1 . . C
  C11 -1.1829(4) 0.1242(3) 0.33517(18) 0.0267(7) Uani d . 1 . . C
  C12 -1.2431(4) 0.0201(3) 0.3459(2) 0.0335(8) Uani d . 1 . . C
  H12A -1.3464 0.0468 0.3616 0.040 Uiso calc R 1 . . H
  C13 -1.1532(5) -0.1218(4) 0.3340(2) 0.0434(10) Uani d . 1 . . C
  H13A -1.1952 -0.1922 0.3413 0.052 Uiso calc R 1 . . H
  C14 -1.0034(5) -0.1621(4) 0.3115(2) 0.0477(11) Uani d . 1 . . C
  H14A -0.9425 -0.2596 0.3026 0.057 Uiso calc R 1 . . H
  C15 -0.9414(4) -0.0600(4) 0.3017(2) 0.0446(10) Uani d . 1 . . C
  H15A -0.8377 -0.0884 0.2872 0.054 Uiso calc R 1 . . H
  C16 -1.0307(4) 0.0842(4) 0.31301(19) 0.0328(7) Uani d . 1 . . C
  H16A -0.9884 0.1543 0.3057 0.039 Uiso calc R 1 . . H
  C21 -1.1475(3) 0.3391(3) 0.40787(17) 0.0237(6) Uani d . 1 . . C
  C22 -1.1141(4) 0.2217(3) 0.46484(18) 0.0284(7) Uani d . 1 . . C
  H22A -1.1678 0.1602 0.4784 0.034 Uiso calc R 1 . . H
  C23 -1.0030(4) 0.1944(4) 0.5017(2) 0.0346(8) Uani d . 1 . . C
  H23A -0.9802 0.1143 0.5403 0.042 Uiso calc R 1 . . H
  C24 -0.9249(4) 0.2854(4) 0.4817(2) 0.0380(8) Uani d . 1 . . C
  H24A -0.8484 0.2668 0.5068 0.046 Uiso calc R 1 . . H
  C25 -0.9582(4) 0.4024(4) 0.4256(2) 0.0360(8) Uani d . 1 . . C
  H25A -0.9054 0.4647 0.4127 0.043 Uiso calc R 1 . . H
  C26 -1.0678(3) 0.4291(4) 0.38829(19) 0.0291(7) Uani d . 1 . . C
  H26A -1.0893 0.5087 0.3493 0.035 Uiso calc R 1 . . H
  C31 -1.4206(3) 0.6285(3) 0.38125(18) 0.0234(6) Uani d . 1 . . C
  C32 -1.4949(4) 0.7640(3) 0.34170(19) 0.0291(7) Uani d . 1 . . C
  H32A -1.5014 0.7697 0.2928 0.035 Uiso calc R 1 . . H
  C33 -1.5598(4) 0.8915(4) 0.3733(2) 0.0361(8) Uani d . 1 . . C
  H33A -1.6118 0.9830 0.3462 0.043 Uiso calc R 1 . . H
  C34 -1.5483(4) 0.8846(4) 0.4441(2) 0.0384(9) Uani d . 1 . . C
  H34A -1.5914 0.9713 0.4656 0.046 Uiso calc R 1 . . H
  C35 -1.4736(4) 0.7502(4) 0.4834(2) 0.0351(8) Uani d . 1 . . C
  H35A -1.4648 0.7451 0.5319 0.042 Uiso calc R 1 . . H
  C36 -1.4114(3) 0.6229(3) 0.45265(18) 0.0268(7) Uani d . 1 . . C
  H36A -1.3623 0.5312 0.4805 0.032 Uiso calc R 1 . . H
  C41 -1.1278(4) 0.4723(4) 0.19335(18) 0.0298(7) Uani d . 1 . . C
  C42 -1.1673(4) 0.6182(4) 0.19948(19) 0.0338(8) Uani d . 1 . . C
  H42A -1.2687 0.6817 0.2076 0.041 Uiso calc R 1 . . H
  C43 -1.0609(5) 0.6713(5) 0.1939(2) 0.0454(10) Uani d . 1 . . C
  H43A -1.0895 0.7713 0.1976 0.055 Uiso calc R 1 . . H
  C44 -0.9135(5) 0.5804(5) 0.1829(2) 0.0543(12) Uani d . 1 . . C
  H44A -0.8407 0.6175 0.1793 0.065 Uiso calc R 1 . . H
  C45 -0.8723(4) 0.4370(5) 0.1774(2) 0.0516(11) Uani d . 1 . . C
  H45A -0.7704 0.3746 0.1697 0.062 Uiso calc R 1 . . H
  C46 -0.9779(4) 0.3808(4) 0.1828(2) 0.0384(8) Uani d . 1 . . C
  H46A -0.9481 0.2804 0.1794 0.046 Uiso calc R 1 . . H
  C51 -1.1230(4) 0.2613(4) 0.10459(19) 0.0322(7) Uani d . 1 . . C
  C52 -1.0768(4) 0.3444(5) 0.0425(2) 0.0431(9) Uani d . 1 . . C
  H52A -1.1263 0.4483 0.0347 0.052 Uiso calc R 1 . . H
  C53 -0.9572(5) 0.2742(6) -0.0085(2) 0.0602(13) Uani d . 1 . . C
  H53A -0.9250 0.3305 -0.0512 0.072 Uiso calc R 1 . . H
  C54 -0.8860(5) 0.1247(6) 0.0029(3) 0.0642(14) Uani d . 1 . . C
  H54A -0.8042 0.0776 -0.0319 0.077 Uiso calc R 1 . . H
  C55 -0.9319(5) 0.0422(5) 0.0642(3) 0.0576(12) Uani d . 1 . . C
  H55A -0.8816 -0.0617 0.0717 0.069 Uiso calc R 1 . . H
  C56 -1.0518(4) 0.1098(4) 0.1154(2) 0.0412(9) Uani d . 1 . . C
  H56A -1.0846 0.0525 0.1575 0.049 Uiso calc R 1 . . H
  C61 -1.4169(4) 0.2398(4) 0.1488(2) 0.0310(7) Uani d . 1 . . C
  C62 -1.4424(4) 0.3006(4) 0.0783(2) 0.0430(9) Uani d . 1 . . C
  H62A -1.4207 0.3840 0.0539 0.052 Uiso calc R 1 . . H
  C63 -1.5002(5) 0.2384(5) 0.0434(3) 0.0582(12) Uani d . 1 . . C
  H63A -1.5161 0.2788 -0.0051 0.070 Uiso calc R 1 . . H
  C64 -1.5341(5) 0.1196(5) 0.0783(3) 0.0553(12) Uani d . 1 . . C
  H64A -1.5760 0.0799 0.0546 0.066 Uiso calc R 1 . . H
  C65 -1.5073(5) 0.0580(5) 0.1478(3) 0.0507(11) Uani d . 1 . . C
  H65A -1.5288 -0.0257 0.1717 0.061 Uiso calc R 1 . . H
  C66 -1.4488(4) 0.1183(4) 0.1831(2) 0.0393(8) Uani d . 1 . . C
  H66A -1.4308 0.0756 0.2312 0.047 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
  W 0.02229(7) 0.02283(7) 0.02301(7) -0.01152(5) -0.00241(5) -0.00493(4)
  N1 0.0227(12) 0.0208(12) 0.0291(15) -0.0082(10) -0.0069(11) -0.0059(10)
  C2 0.0234(14) 0.0225(14) 0.0233(16) -0.0100(12) -0.0022(13) -0.0045(12)
  N3 0.0255(13) 0.0208(12) 0.0247(14) -0.0096(10) -0.0066(11) -0.0059(10)
  N4 0.0276(13) 0.0344(14) 0.0261(14) -0.0199(12) 0.0026(11) -0.0108(11)
  C5 0.0346(17) 0.0322(17) 0.0234(17) -0.0192(14) -0.0028(14) -0.0039(13)
  N6 0.0325(14) 0.0397(16) 0.0262(15) -0.0228(13) 0.0008(12) -0.0119(12)
  O7 0.0278(12) 0.0366(13) 0.0513(17) -0.0103(11) 0.0037(12) -0.0178(12)
  C7 0.0264(16) 0.0236(15) 0.040(2) -0.0137(13) -0.0091(15) -0.0041(14)
  O8 0.0362(13) 0.0335(13) 0.0632(19) -0.0217(12) 0.0111(13) -0.0159(12)
  C8 0.0267(16) 0.0255(15) 0.0339(19) -0.0092(13) 0.0002(14) -0.0105(13)
  O9 0.0614(19) 0.0504(17) 0.057(2) -0.0233(15) -0.0315(17) 0.0196(15)
  C9 0.0370(18) 0.0378(19) 0.034(2) -0.0213(16) -0.0101(16) -0.0007(15)
  C11 0.0317(16) 0.0222(15) 0.0262(17) -0.0072(13) -0.0089(14) -0.0059(12)
  C12 0.0379(18) 0.0269(16) 0.040(2) -0.0118(14) -0.0141(16) -0.0065(14)
  C13 0.056(2) 0.0299(18) 0.052(3) -0.0108(17) -0.030(2) -0.0104(17)
  C14 0.054(2) 0.0305(18) 0.057(3) 0.0031(17) -0.029(2) -0.0218(18)
  C15 0.0355(19) 0.045(2) 0.049(2) 0.0015(17) -0.0150(18) -0.0235(19)
  C16 0.0306(17) 0.0350(18) 0.0324(19) -0.0100(15) -0.0051(15) -0.0101(14)
  C21 0.0246(15) 0.0235(14) 0.0242(16) -0.0077(12) -0.0029(13) -0.0101(12)
  C22 0.0311(17) 0.0268(16) 0.0291(18) -0.0119(13) -0.0065(14) -0.0053(13)
  C23 0.0366(19) 0.0329(18) 0.0306(19) -0.0060(15) -0.0100(16) -0.0084(14)
  C24 0.0265(17) 0.046(2) 0.044(2) -0.0090(16) -0.0116(16) -0.0153(17)
  C25 0.0282(17) 0.044(2) 0.042(2) -0.0179(16) -0.0024(16) -0.0145(17)
  C26 0.0297(16) 0.0313(17) 0.0287(18) -0.0154(14) -0.0020(14) -0.0055(13)
  C31 0.0235(14) 0.0223(14) 0.0270(16) -0.0118(12) -0.0005(13) -0.0072(12)
  C32 0.0337(17) 0.0238(15) 0.0322(18) -0.0139(14) -0.0057(15) -0.0038(13)
  C33 0.0366(19) 0.0213(15) 0.049(2) -0.0129(14) -0.0026(17) -0.0054(15)
  C34 0.0382(19) 0.0318(18) 0.051(2) -0.0166(16) 0.0027(18) -0.0218(17)
  C35 0.0362(18) 0.041(2) 0.033(2) -0.0184(16) 0.0005(16) -0.0163(16)
  C36 0.0284(16) 0.0256(15) 0.0281(17) -0.0128(13) -0.0005(14) -0.0075(13)
  C41 0.0335(17) 0.0428(19) 0.0227(17) -0.0265(15) 0.0007(14) -0.0063(14)
  C42 0.0418(19) 0.0403(19) 0.0261(18) -0.0251(16) 0.0006(15) -0.0071(14)
  C43 0.067(3) 0.059(3) 0.031(2) -0.046(2) 0.0010(19) -0.0116(17)
  C44 0.055(2) 0.089(3) 0.048(3) -0.055(3) 0.000(2) -0.019(2)
  C45 0.034(2) 0.084(3) 0.049(3) -0.033(2) 0.0004(19) -0.022(2)
  C46 0.0365(19) 0.051(2) 0.034(2) -0.0233(17) 0.0015(16) -0.0130(16)
  C51 0.0361(18) 0.045(2) 0.0247(18) -0.0230(16) 0.0006(15) -0.0133(15)
  C52 0.055(2) 0.060(2) 0.028(2) -0.037(2) 0.0015(18) -0.0115(17)
  C53 0.071(3) 0.100(4) 0.032(2) -0.059(3) 0.014(2) -0.025(2)
  C54 0.050(3) 0.103(4) 0.053(3) -0.037(3) 0.017(2) -0.051(3)
  C55 0.050(2) 0.061(3) 0.068(3) -0.018(2) -0.001(2) -0.037(3)
  C56 0.041(2) 0.046(2) 0.040(2) -0.0192(18) -0.0015(18) -0.0156(17)
  C61 0.0302(16) 0.0371(18) 0.0333(19) -0.0183(15) -0.0004(15) -0.0139(15)
  C62 0.053(2) 0.051(2) 0.033(2) -0.0284(19) -0.0056(18) -0.0081(17)
  C63 0.072(3) 0.084(3) 0.035(2) -0.039(3) -0.014(2) -0.018(2)
  C64 0.056(3) 0.078(3) 0.058(3) -0.039(2) -0.007(2) -0.034(2)
  C65 0.060(3) 0.054(2) 0.057(3) -0.038(2) -0.001(2) -0.024(2)
  C66 0.048(2) 0.043(2) 0.037(2) -0.0251(18) -0.0049(18) -0.0114(16)
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
  W C7 . 1.991(3) yes
  W C8 . 1.999(3) yes
  W C9 . 1.997(4) yes
  W N1 . 2.189(3) yes
  W N3 . 2.149(2) yes
  W N4 . 2.215(3) yes
  W N6 . 2.197(3) yes
  N1 C2 . 1.325(4) yes
  N1 C11 . 1.415(4) ?
  C2 N3 . 1.348(4) yes
  C2 C21 . 1.478(4) ?
  N3 C31 . 1.421(3) ?
  N4 C5 . 1.339(4) yes
  N4 C41 . 1.411(4) ?
  C5 N6 . 1.340(4) yes
  C5 C51 . 1.479(5) ?
  N6 C61 . 1.420(4) ?
  O7 C7 . 1.153(4) ?
  O8 C8 . 1.142(4) ?
  O9 C9 . 1.156(4) ?
  C11 C12 . 1.392(4) ?
  C11 C16 . 1.398(4) ?
  C12 C13 . 1.382(4) ?
  C12 H12A . 0.9500 ?
  C13 C14 . 1.375(6) ?
  C13 H13A . 0.9500 ?
  C14 C15 . 1.390(6) ?
  C14 H14A . 0.9500 ?
  C15 C16 . 1.396(5) ?
  C15 H15A . 0.9500 ?
  C16 H16A . 0.9500 ?
  C21 C22 . 1.396(5) ?
  C21 C26 . 1.399(4) ?
  C22 C23 . 1.384(5) ?
  C22 H22A . 0.9500 ?
  C23 C24 . 1.394(5) ?
  C23 H23A . 0.9500 ?
  C24 C25 . 1.384(6) ?
  C24 H24A . 0.9500 ?
  C25 C26 . 1.379(5) ?
  C25 H25A . 0.9500 ?
  C26 H26A . 0.9500 ?
  C31 C36 . 1.392(5) ?
  C31 C32 . 1.394(4) ?
  C32 C33 . 1.396(4) ?
  C32 H32A . 0.9500 ?
  C33 C34 . 1.386(5) ?
  C33 H33A . 0.9500 ?
  C34 C35 . 1.386(5) ?
  C34 H34A . 0.9500 ?
  C35 C36 . 1.388(4) ?
  C35 H35A . 0.9500 ?
  C36 H36A . 0.9500 ?
  C41 C42 . 1.394(4) ?
  C41 C46 . 1.397(5) ?
  C42 C43 . 1.378(5) ?
  C42 H42A . 0.9500 ?
  C43 C44 . 1.377(6) ?
  C43 H43A . 0.9500 ?
  C44 C45 . 1.364(6) ?
  C44 H44A . 0.9500 ?
  C45 C46 . 1.394(5) ?
  C45 H45A . 0.9500 ?
  C46 H46A . 0.9500 ?
  C51 C56 . 1.384(5) ?
  C51 C52 . 1.386(5) ?
  C52 C53 . 1.394(6) ?
  C52 H52A . 0.9500 ?
  C53 C54 . 1.367(7) ?
  C53 H53A . 0.9500 ?
  C54 C55 . 1.373(7) ?
  C54 H54A . 0.9500 ?
  C55 C56 . 1.391(6) ?
  C55 H55A . 0.9500 ?
  C56 H56A . 0.9500 ?
  C61 C66 . 1.382(5) ?
  C61 C62 . 1.391(5) ?
  C62 C63 . 1.395(5) ?
  C62 H62A . 0.9500 ?
  C63 C64 . 1.370(7) ?
  C63 H63A . 0.9500 ?
  C64 C65 . 1.375(7) ?
  C64 H64A . 0.9500 ?
  C65 C66 . 1.394(5) ?
  C65 H65A . 0.9500 ?
  C66 H66A . 0.9500 ?