#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/31/4063123.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_4063123
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049901x
_journal_year                    2004
_chemical_formula_moiety         'C20 H30 Cr Si'
_chemical_formula_sum            'C20 H30 Cr Si'
_chemical_formula_weight         350.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.87(4)
_cell_angle_beta                 105.80(6)
_cell_angle_gamma                98.45(2)
_cell_formula_units_Z            4
_cell_length_a                   10.068(2)
_cell_length_b                   12.804(3)
_cell_length_c                   15.302(3)
_cell_measurement_temperature    153
_cell_volume                     1822.6(6)
_diffrn_ambient_temperature      153
_exptl_crystal_density_diffrn    1.277
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4063123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.17273(8) 0.73974(6) 0.42591(5) 0.0148(2) Uani 1 1 d . . .
Si1 Si 0.24294(15) 0.68226(12) 0.59725(10) 0.0207(3) Uani 1 1 d . . .
C1 C 0.0802(5) 0.6364(4) 0.4924(3) 0.0172(10) Uani 1 1 d . . .
C2 C 0.0853(5) 0.5726(4) 0.4045(3) 0.0178(11) Uani 1 1 d . . .
C3 C -0.0039(5) 0.6061(4) 0.3294(3) 0.0182(11) Uani 1 1 d . . .
C4 C -0.0632(5) 0.6902(4) 0.3683(3) 0.0183(11) Uani 1 1 d . . .
C5 C -0.0138(5) 0.7108(4) 0.4665(3) 0.0181(11) Uani 1 1 d . . .
C6 C 0.3442(5) 0.7801(4) 0.5474(3) 0.0173(10) Uani 1 1 d . . .
C7 C 0.3920(5) 0.7384(4) 0.4684(3) 0.0179(11) Uani 1 1 d . . .
C8 C 0.3768(5) 0.8096(4) 0.4074(3) 0.0192(11) Uani 1 1 d . . .
C9 C 0.3221(5) 0.8964(4) 0.4460(3) 0.0202(11) Uani 1 1 d . . .
C10 C 0.2991(5) 0.8793(4) 0.5314(3) 0.0201(11) Uani 1 1 d . . .
C11 C 0.1509(6) 0.4755(4) 0.3894(4) 0.0262(12) Uani 1 1 d . . .
H11A H 0.0771 0.4090 0.3674 0.039 Uiso 1 1 calc R . .
H11B H 0.2187 0.4737 0.4485 0.039 Uiso 1 1 calc R . .
H11C H 0.1998 0.4805 0.3426 0.039 Uiso 1 1 calc R . .
C12 C -0.0304(6) 0.5564(4) 0.2282(4) 0.0300(13) Uani 1 1 d . . .
H12A H -0.0867 0.4823 0.2118 0.045 Uiso 1 1 calc R . .
H12B H 0.0599 0.5543 0.2160 0.045 Uiso 1 1 calc R . .
H12C H -0.0818 0.6001 0.1903 0.045 Uiso 1 1 calc R . .
C13 C -0.1728(6) 0.7416(4) 0.3148(4) 0.0275(12) Uani 1 1 d . . .
H13A H -0.2663 0.7077 0.3154 0.041 Uiso 1 1 calc R . .
H13B H -0.1711 0.7312 0.2500 0.041 Uiso 1 1 calc R . .
H13C H -0.1527 0.8196 0.3439 0.041 Uiso 1 1 calc R . .
C14 C -0.0724(6) 0.7824(4) 0.5293(4) 0.0274(12) Uani 1 1 d . . .
H14A H -0.1689 0.7469 0.5227 0.041 Uiso 1 1 calc R . .
H14B H -0.0733 0.8521 0.5118 0.041 Uiso 1 1 calc R . .
H14C H -0.0133 0.7949 0.5944 0.041 Uiso 1 1 calc R . .
C15 C 0.4724(5) 0.6485(4) 0.4577(4) 0.0264(12) Uani 1 1 d . . .
H15A H 0.5736 0.6801 0.4761 0.040 Uiso 1 1 calc R . .
H15B H 0.4403 0.6071 0.3922 0.040 Uiso 1 1 calc R . .
H15C H 0.4554 0.5998 0.4976 0.040 Uiso 1 1 calc R . .
C16 C 0.4195(6) 0.7965(5) 0.3202(4) 0.0274(12) Uani 1 1 d . . .
H16A H 0.5224 0.8059 0.3368 0.041 Uiso 1 1 calc R . .
H16B H 0.3891 0.8513 0.2868 0.041 Uiso 1 1 calc R . .
H16C H 0.3749 0.7236 0.2799 0.041 Uiso 1 1 calc R . .
C17 C 0.2968(6) 0.9941(4) 0.4074(4) 0.0282(13) Uani 1 1 d . . .
H17A H 0.3760 1.0556 0.4409 0.042 Uiso 1 1 calc R . .
H17B H 0.2093 1.0131 0.4153 0.042 Uiso 1 1 calc R . .
H17C H 0.2886 0.9771 0.3407 0.042 Uiso 1 1 calc R . .
C18 C 0.2576(6) 0.9614(4) 0.5967(4) 0.0309(13) Uani 1 1 d . . .
H18A H 0.3425 1.0074 0.6444 0.046 Uiso 1 1 calc R . .
H18B H 0.1979 0.9238 0.6271 0.046 Uiso 1 1 calc R . .
H18C H 0.2052 1.0068 0.5614 0.046 Uiso 1 1 calc R . .
C19 C 0.3295(6) 0.5694(5) 0.6300(4) 0.0340(14) Uani 1 1 d . . .
H19A H 0.4140 0.5994 0.6842 0.051 Uiso 1 1 calc R . .
H19B H 0.3561 0.5324 0.5772 0.051 Uiso 1 1 calc R . .
H19C H 0.2635 0.5173 0.6457 0.051 Uiso 1 1 calc R . .
C20 C 0.2117(6) 0.7466(5) 0.7077(4) 0.0365(15) Uani 1 1 d . . .
H20A H 0.3008 0.7661 0.7591 0.055 Uiso 1 1 calc R . .
H20B H 0.1429 0.6952 0.7219 0.055 Uiso 1 1 calc R . .
H20C H 0.1751 0.8122 0.7003 0.055 Uiso 1 1 calc R . .
Cr2 Cr 0.68839(8) 0.75882(6) 0.92812(5) 0.0154(2) Uani 1 1 d . . .
Si2 Si 0.92876(15) 0.83232(12) 1.08510(10) 0.0215(3) Uani 1 1 d . . .
C21 C 0.7669(5) 0.7204(4) 1.0554(3) 0.0190(11) Uani 1 1 d . . .
C22 C 0.7402(5) 0.6231(4) 0.9811(3) 0.0199(11) Uani 1 1 d . . .
C23 C 0.5921(5) 0.5925(4) 0.9338(3) 0.0216(12) Uani 1 1 d . . .
C24 C 0.5249(5) 0.6669(4) 0.9741(3) 0.0212(11) Uani 1 1 d . . .
C25 C 0.6278(5) 0.7461(4) 1.0492(3) 0.0175(11) Uani 1 1 d . . .
C26 C 0.8745(5) 0.8769(4) 0.9727(3) 0.0197(11) Uani 1 1 d . . .
C27 C 0.8655(5) 0.8055(4) 0.8829(3) 0.0195(11) Uani 1 1 d . . .
C28 C 0.7474(5) 0.8195(4) 0.8131(3) 0.0202(11) Uani 1 1 d . . .
C29 C 0.6803(5) 0.8947(4) 0.8543(3) 0.0195(11) Uani 1 1 d . . .
C30 C 0.7550(5) 0.9303(4) 0.9524(3) 0.0181(11) Uani 1 1 d . . .
C31 C 0.8443(6) 0.5540(4) 0.9652(4) 0.0280(12) Uani 1 1 d . . .
H31A H 0.8537 0.5057 1.0082 0.042 Uiso 1 1 calc R . .
H31B H 0.9364 0.6010 0.9765 0.042 Uiso 1 1 calc R . .
H31C H 0.8106 0.5102 0.9005 0.042 Uiso 1 1 calc R . .
C32 C 0.5208(6) 0.4923(4) 0.8551(4) 0.0341(14) Uani 1 1 d . . .
H32A H 0.5025 0.4295 0.8814 0.051 Uiso 1 1 calc R . .
H32B H 0.5823 0.4789 0.8163 0.051 Uiso 1 1 calc R . .
H32C H 0.4312 0.5037 0.8168 0.051 Uiso 1 1 calc R . .
C33 C 0.3684(5) 0.6635(5) 0.9470(4) 0.0322(14) Uani 1 1 d . . .
H33A H 0.3289 0.6336 0.9912 0.048 Uiso 1 1 calc R . .
H33B H 0.3226 0.6173 0.8837 0.048 Uiso 1 1 calc R . .
H33C H 0.3520 0.7373 0.9485 0.048 Uiso 1 1 calc R . .
C34 C 0.5901(6) 0.8266(4) 1.1179(3) 0.0251(12) Uani 1 1 d . . .
H34A H 0.5620 0.7908 1.1632 0.038 Uiso 1 1 calc R . .
H34B H 0.5116 0.8557 1.0847 0.038 Uiso 1 1 calc R . .
H34C H 0.6720 0.8863 1.1508 0.038 Uiso 1 1 calc R . .
C35 C 0.9728(5) 0.7438(4) 0.8609(4) 0.0278(12) Uani 1 1 d . . .
H35A H 1.0323 0.7865 0.8335 0.042 Uiso 1 1 calc R . .
H35B H 0.9244 0.6742 0.8163 0.042 Uiso 1 1 calc R . .
H35C H 1.0318 0.7305 0.9185 0.042 Uiso 1 1 calc R . .
C36 C 0.7081(6) 0.7650(4) 0.7109(3) 0.0264(12) Uani 1 1 d . . .
H36A H 0.7742 0.8002 0.6834 0.040 Uiso 1 1 calc R . .
H36B H 0.6120 0.7713 0.6790 0.040 Uiso 1 1 calc R . .
H36C H 0.7123 0.6880 0.7038 0.040 Uiso 1 1 calc R . .
C37 C 0.5573(6) 0.9370(4) 0.8062(4) 0.0245(12) Uani 1 1 d . . .
H37A H 0.5892 1.0124 0.8044 0.037 Uiso 1 1 calc R . .
H37B H 0.4880 0.9341 0.8404 0.037 Uiso 1 1 calc R . .
H37C H 0.5137 0.8922 0.7422 0.037 Uiso 1 1 calc R . .
C38 C 0.7259(6) 1.0214(4) 1.0159(3) 0.0256(12) Uani 1 1 d . . .
H38B H 0.7593 1.0904 1.0020 0.038 Uiso 1 1 calc R . .
H38C H 0.7752 1.0230 1.0810 0.038 Uiso 1 1 calc R . .
H38D H 0.6241 1.0109 1.0063 0.038 Uiso 1 1 calc R . .
C39 C 1.0980(6) 0.7859(5) 1.1103(4) 0.0370(15) Uani 1 1 d . . .
H39A H 1.1154 0.7623 1.1690 0.056 Uiso 1 1 calc R . .
H39D H 1.1749 0.8458 1.1161 0.056 Uiso 1 1 calc R . .
H39B H 1.0930 0.7249 1.0592 0.056 Uiso 1 1 calc R . .
C40 C 0.9603(6) 0.9436(4) 1.1916(3) 0.0324(14) Uani 1 1 d . . .
H40D H 0.9965 0.9172 1.2477 0.049 Uiso 1 1 calc R . .
H40A H 0.8714 0.9661 1.1917 0.049 Uiso 1 1 calc R . .
H40B H 1.0294 1.0058 1.1912 0.049 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.077(5) . ?
Cr1 C6 2.081(5) . ?
Cr1 C2 2.118(5) . ?
Cr1 C7 2.128(5) . ?
Cr1 C10 2.132(5) . ?
Cr1 C5 2.137(5) . ?
Cr1 C8 2.231(5) . ?
Cr1 C3 2.235(5) . ?
Cr1 C9 2.238(5) . ?
Cr1 C4 2.243(5) . ?
Cr1 Si1 2.7905(18) . ?
Si1 C20 1.864(6) . ?
Si1 C19 1.872(5) . ?
Si1 C1 1.880(5) . ?
Si1 C6 1.897(5) . ?
C1 C2 1.454(7) . ?
C1 C5 1.470(7) . ?
C2 C3 1.431(7) . ?
C2 C11 1.501(7) . ?
C3 C4 1.418(7) . ?
C3 C12 1.493(7) . ?
C4 C5 1.407(7) . ?
C4 C13 1.500(7) . ?
C5 C14 1.499(7) . ?
C6 C10 1.451(7) . ?
C6 C7 1.458(7) . ?
C7 C8 1.418(7) . ?
C7 C15 1.512(7) . ?
C8 C9 1.414(7) . ?
C8 C16 1.497(7) . ?
C9 C10 1.436(7) . ?
C9 C17 1.507(6) . ?
C10 C18 1.496(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cr2 C21 2.073(5) . ?
Cr2 C26 2.084(5) . ?
Cr2 C22 2.125(5) . ?
Cr2 C27 2.128(5) . ?
Cr2 C30 2.129(5) . ?
Cr2 C25 2.129(5) . ?
Cr2 C24 2.228(5) . ?
Cr2 C23 2.234(5) . ?
Cr2 C28 2.237(5) . ?
Cr2 C29 2.246(5) . ?
Cr2 Si2 2.797(3) . ?
Si2 C39 1.852(6) . ?
Si2 C40 1.870(6) . ?
Si2 C26 1.880(5) . ?
Si2 C21 1.893(5) . ?
C21 C22 1.455(7) . ?
C21 C25 1.468(7) . ?
C22 C23 1.426(7) . ?
C22 C31 1.508(7) . ?
C23 C24 1.394(7) . ?
C23 C32 1.512(7) . ?
C24 C25 1.423(7) . ?
C24 C33 1.508(7) . ?
C25 C34 1.495(7) . ?
C26 C30 1.459(7) . ?
C26 C27 1.471(7) . ?
C27 C28 1.425(7) . ?
C27 C35 1.501(7) . ?
C28 C29 1.405(7) . ?
C28 C36 1.503(7) . ?
C29 C30 1.433(7) . ?
C29 C37 1.490(7) . ?
C30 C38 1.490(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
