data_2008141
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  200
_journal_page_last  202
_publ_section_title
;
Tricarbonyl[(4a,5,6,7,8,9-\h)-2-2-diphenyl-2H-benzo[f]
chromen]chromium
;
loop_
_publ_author_name
  'Hannesschlager, Patrick'
  'Brun, Pierre'
  "P\`epe, G\'erard"
_chemical_formula_moiety  '[Cr(C25 H18 O)(CO)3 ]'
_chemical_formula_sum  'C28 H18 Cr O4'
_chemical_formula_weight  470.42
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  8.038(2)
_cell_length_b  20.482(4)
_cell_length_c  13.677(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.76(2)
_cell_angle_gamma  90.00
_cell_volume  2250.6(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.388
_exptl_crystal_density_meas  1.37(2)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0397
_refine_ls_wR_factor_obs  0.0773
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
  Cr -0.28105(4) 0.12823(2) -0.45209(2) 0.04683(9) Uani d . 1 . Cr
  C2 -0.4835(3) 0.10815(12) -0.4051(2) 0.0600(6) Uani d . 1 . C
  O3 -0.6133(2) 0.09294(12) -0.3755(2) 0.0945(7) Uani d . 1 . O
  C4 -0.2767(4) 0.20143(13) -0.3752(2) 0.0693(7) Uani d . 1 . C
  O5 -0.2720(4) 0.24632(11) -0.3258(2) 0.1191(9) Uani d . 1 . O
  C6 -0.3896(4) 0.1763(2) -0.5474(2) 0.0826(9) Uani d . 1 . C
  O7 -0.4594(4) 0.20547(14) -0.6061(2) 0.1218(10) Uani d . 1 . O
  C8 -0.0037(3) 0.12835(13) -0.4526(2) 0.0584(5) Uani d D 1 . C
  C9 -0.0668(3) 0.11081(14) -0.5465(2) 0.0673(7) Uani d D 1 . C
  C10 -0.1744(3) 0.05831(13) -0.55543(14) 0.0599(6) Uani d D 1 . C
  C11 -0.2259(3) 0.02374(10) -0.47525(13) 0.0489(4) Uani d D 1 . C
  C12 -0.1612(2) 0.03813(9) -0.37920(13) 0.0399(3) Uani d . 1 . C
  C13 -0.0464(2) 0.09196(10) -0.36848(14) 0.0438(4) Uani d . 1 . C
  C14 0.0133(2) 0.10914(10) -0.2725(2) 0.0491(4) Uani d D 1 . C
  C15 -0.0308(2) 0.07422(10) -0.19324(14) 0.0447(4) Uani d D 1 . C
  C16 -0.1363(2) 0.02012(8) -0.20482(12) 0.0354(3) Uani d . 1 . C
  C17 -0.2065(2) 0.00160(9) -0.29360(12) 0.0382(3) Uani d . 1 . C
  C18 -0.3207(2) -0.05231(9) -0.29472(13) 0.0436(4) Uani d D 1 . C
  C19 -0.3283(2) -0.09080(10) -0.21788(14) 0.0426(4) Uani d D 1 . C
  C20 -0.2066(2) -0.08161(8) -0.13147(11) 0.0349(3) Uani d . 1 . C
  O21 -0.17574(15) -0.01196(6) -0.12063(8) 0.0374(2) Uani d . 1 . O
  C22 -0.0403(2) -0.11537(8) -0.14445(11) 0.0351(3) Uani d . 1 . C
  C23 -0.0209(2) -0.16622(9) -0.21038(12) 0.0384(3) Uani d D 1 . C
  C24 0.1316(3) -0.19659(10) -0.21743(15) 0.0470(4) Uani d D 1 . C
  C25 0.2639(3) -0.17824(10) -0.1603(2) 0.0521(5) Uani d D 1 . C
  C26 0.2474(3) -0.12841(13) -0.0930(2) 0.0608(6) Uani d D 1 . C
  C27 0.0949(2) -0.09757(10) -0.08618(15) 0.0479(4) Uani d D 1 . C
  C28 -0.2845(2) -0.10366(9) -0.03536(12) 0.0390(3) Uani d . 1 . C
  C29 -0.2977(3) -0.16896(11) -0.0154(2) 0.0604(6) Uani d D 1 . C
  C30 -0.3707(4) -0.19016(14) 0.0679(2) 0.0755(8) Uani d D 1 . C
  C31 -0.4317(4) -0.1467(2) 0.1331(2) 0.0727(8) Uani d D 1 . C
  C32 -0.4189(3) -0.08224(14) 0.1142(2) 0.0595(5) Uani d D 1 . C
  C33 -0.3488(2) -0.05971(11) 0.02961(14) 0.0454(4) Uani d D 1 . C
  H8 0.070(3)  0.1641(11) -0.4265(17) 0.056 Uiso d D 1 . H
  H9 -0.037(3)  0.1436(13) -0.5940(19) 0.077 Uiso d D 1 . H
  H10 -0.230(3)  0.0450(13) -0.6230(18) 0.071 Uiso d D 1 . H
  H11 -0.326(3)  -0.0061(12) -0.4801(17) 0.059 Uiso d D 1 . H
  H14 0.080(3)  0.1485(11) -0.2660(17) 0.059 Uiso d D 1 . H
  H15 0.020(3)  0.0828(11) -0.1354(16) 0.053 Uiso d D 1 . H
  H18 -0.400(3)  -0.0571(11) -0.3519(15) 0.052 Uiso d D 1 . H
  H19 -0.414(3)  -0.1216(11) -0.2152(15) 0.050 Uiso d D 1 . H
  H23 -0.122(3)  -0.1745(10) -0.2499(15) 0.046 Uiso d D 1 . H
  H24 0.136(3)  -0.2318(11) -0.2596(16) 0.056 Uiso d D 1 . H
  H25 0.371(3)  -0.2005(12) -0.1666(17) 0.061 Uiso d D 1 . H
  H26 0.341(3)  -0.1208(14) -0.0554(19) 0.073 Uiso d D 1 . H
  H27 0.085(3)  -0.0609(11) -0.0465(17) 0.058 Uiso d D 1 . H
  H29 -0.262(3)  -0.1977(13) -0.0592(19) 0.074 Uiso d D 1 . H
  H30 -0.367(4)  -0.2358(14) 0.079(2)  0.092 Uiso d D 1 . H
  H31 -0.507(4)  -0.1652(14) 0.179(2)  0.088 Uiso d D 1 . H
  H32 -0.474(3)  -0.0505(12) 0.1577(18) 0.071 Uiso d D 1 . H
  H33 -0.337(3)  -0.0168(11) 0.0155(16) 0.054 Uiso d D 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
  Cr 0.0540(2) 0.0493(2) 0.03706(14) 0.01404(14) -0.00120(11) 0.00525(13)
  C2 0.0500(11) 0.075(2) 0.0540(11) 0.0211(11) -0.0084(9) -0.0176(10)
  O3 0.0557(10) 0.134(2) 0.0947(15) -0.0078(11) 0.0118(10) -0.0354(14)
  C4 0.078(2) 0.0534(13) 0.076(2) 0.0191(12) -0.0032(13) -0.0019(12)
  O5 0.147(2) 0.0700(14) 0.139(2) 0.0316(14) -0.021(2) -0.0403(15)
  C6 0.102(2) 0.102(2) 0.0430(11) 0.048(2) -0.0076(12) 0.0014(12)
  O7 0.146(2) 0.149(2) 0.0701(13) 0.078(2) -0.0122(13) 0.0123(14)
  C8 0.0533(11) 0.0638(13) 0.0583(12) 0.0020(10) 0.0022(9) 0.0189(11)
  C9 0.073(2) 0.078(2) 0.0513(12) 0.0145(13) 0.0116(11) 0.0246(12)
  C10 0.078(2) 0.0719(14) 0.0301(8) 0.0305(12) 0.0054(9) 0.0072(9)
  C11 0.0617(12) 0.0489(10) 0.0361(8) 0.0117(9) 0.0030(8) -0.0083(7)
  C12 0.0392(8) 0.0418(9) 0.0389(8) 0.0084(7) 0.0015(6) 0.0017(7)
  C13 0.0339(8) 0.0530(10) 0.0447(9) 0.0068(7) 0.0030(7) 0.0096(8)
  C14 0.0461(10) 0.0425(10) 0.0582(11) -0.0103(8) -0.0072(8) 0.0110(8)
  C15 0.0456(9) 0.0443(9) 0.0434(9) -0.0050(7) -0.0109(7) 0.0032(7)
  C16 0.0319(7) 0.0369(8) 0.0373(7) 0.0032(6) -0.0024(6) 0.0036(6)
  C17 0.0381(8) 0.0389(8) 0.0374(8) 0.0001(6) 0.0001(6) 0.0005(6)
  C18 0.0481(9) 0.0434(9) 0.0385(8) -0.0013(7) -0.0095(7) -0.0010(7)
  C19 0.0365(8) 0.0456(9) 0.0455(9) -0.0046(7) -0.0034(7) -0.0018(7)
  C20 0.0328(7) 0.0392(8) 0.0327(7) -0.0031(6) 0.0008(6) 0.0024(6)
  O21 0.0426(6) 0.0346(6) 0.0349(5) -0.0023(5) -0.0002(4) -0.0026(4)
  C22 0.0367(7) 0.0376(8) 0.0314(7) -0.0090(6) 0.0056(6) 0.0039(6)
  C23 0.0337(7) 0.0456(9) 0.0359(7) -0.0069(7) -0.0003(6) -0.0002(7)
  C24 0.0524(10) 0.0398(9) 0.0490(10) 0.0048(8) 0.0058(8) -0.0046(8)
  C25 0.0434(10) 0.0450(10) 0.0682(13) 0.0054(8) 0.0102(9) 0.0036(9)
  C26 0.0448(10) 0.0652(13) 0.0716(14) -0.0041(10) -0.0106(10) -0.0169(12)
  C27 0.0407(9) 0.0523(11) 0.0506(10) -0.0010(8) -0.0008(7) -0.0131(8)
  C28 0.0321(7) 0.0477(9) 0.0373(8) -0.0022(6) 0.0021(6) 0.0007(7)
  C29 0.0740(15) 0.0456(11) 0.0634(13) 0.0034(10) 0.0311(12) 0.0009(10)
  C30 0.098(2) 0.0591(14) 0.071(2) -0.0095(14) 0.0312(14) 0.0184(12)
  C31 0.080(2) 0.095(2) 0.0446(11) -0.0133(15) 0.0237(11) 0.0135(12)
  C32 0.0533(12) 0.078(2) 0.0480(11) -0.0005(11) 0.0081(9) -0.0086(11)
  C33 0.0377(8) 0.0581(11) 0.0404(9) 0.0000(8) 0.0004(7) -0.0008(8)
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
  Cr C4 . 1.831(3) Y
  Cr C2 . 1.815(3) Y
  Cr C6 . 1.833(2) Y
  Cr C11 . 2.210(2) Y
  Cr C10 . 2.204(2) Y
  Cr C9 . 2.213(3) Y
  Cr C8 . 2.230(2) Y
  Cr C13 . 2.299(2) Y
  Cr C12 . 2.295(2) Y
  C2 O3 . 1.173(3) Y
  C4 O5 . 1.140(3) Y
  C6 O7 . 1.135(3) Y
  C8 C9 . 1.413(3) Y
  C8 C13 . 1.421(3) Y
  C9 C10 . 1.383(4) Y
  C10 C11 . 1.380(3) Y
  C11 C12 . 1.429(3) Y
  C12 C13 . 1.442(3) Y
  C12 C17 . 1.445(2) ?
  C13 C14 . 1.428(3) ?
  C14 C15 . 1.355(3) ?
  C15 C16 . 1.402(2) ?
  C16 O21 . 1.371(2) ?
  C16 C17 . 1.376(2) ?
  C17 C18 . 1.436(3) ?
  C18 C19 . 1.317(3) ?
  C19 C20 . 1.523(2) ?
  C20 O21 . 1.455(2) ?
  C20 C22 . 1.520(2) ?
  C20 C28 . 1.541(2) ?
  C22 C27 . 1.377(2) ?
  C22 C23 . 1.390(2) ?
  C23 C24 . 1.381(3) ?
  C24 C25 . 1.353(3) ?
  C25 C26 . 1.384(3) ?
  C26 C27 . 1.384(3) ?
  C28 C29 . 1.370(3) ?
  C28 C33 . 1.377(3) ?
  C29 C30 . 1.368(3) ?
  C30 C31 . 1.361(4) ?
  C31 C32 . 1.350(4) ?
  C32 C33 . 1.382(3) ?