#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178524 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062812.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_4062812
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049675r
_journal_year                    2004
_chemical_formula_sum            'C22 H23 Cr F5 N'
_chemical_formula_weight         448.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.477(7)
_cell_angle_beta                 109.348(7)
_cell_angle_gamma                102.192(7)
_cell_length_a                   11.229(4)
_cell_length_b                   13.255(5)
_cell_length_c                   16.119(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2059.8(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_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_original_sg_symbol_H-M      'P 1'
_cod_database_code               4062812
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 0.08506(11) 0.35127(8) 0.29091(8) 0.0306(3) Uani 1 1 d . . .
Cr2 Cr 0.31892(11) 0.24391(8) 0.75486(7) 0.0286(3) Uani 1 1 d . . .
F5 F 0.0195(4) 0.0812(3) 0.2077(3) 0.0475(12) Uani 1 1 d . . .
F4 F 0.1484(5) -0.0465(3) 0.1461(3) 0.0654(15) Uani 1 1 d . . .
F3 F 0.3744(5) 0.0435(3) 0.1264(3) 0.0627(14) Uani 1 1 d . . .
F2 F 0.4687(4) 0.2669(3) 0.1726(3) 0.0503(12) Uani 1 1 d . . .
F1 F 0.3429(4) 0.3970(3) 0.2358(3) 0.0384(10) Uani 1 1 d . . .
F6 F 0.5855(4) 0.2758(3) 0.7066(3) 0.0400(11) Uani 1 1 d . . .
F7 F 0.6957(4) 0.1357(3) 0.6398(3) 0.0590(13) Uani 1 1 d . . .
F8 F 0.5983(4) -0.0847(3) 0.6071(3) 0.0596(13) Uani 1 1 d . . .
F9 F 0.3851(4) -0.1581(3) 0.6457(3) 0.0515(12) Uani 1 1 d . . .
F10 F 0.2665(4) -0.0195(3) 0.7086(3) 0.0365(10) Uani 1 1 d . . .
N1 N 0.2597(5) 0.4724(4) 0.4037(4) 0.0264(13) Uani 1 1 d . . .
N2 N 0.1193(5) 0.1490(4) 0.6593(4) 0.0262(13) Uani 1 1 d . . .
C011 C 0.3036(7) 0.4726(5) 0.4911(5) 0.0328(17) Uani 1 1 d . . .
H011 H 0.2599 0.4127 0.5018 0.039 Uiso 1 1 calc R . .
C012 C 0.4105(7) 0.5567(6) 0.5670(5) 0.0341(18) Uani 1 1 d . . .
H012 H 0.4378 0.5531 0.6270 0.041 Uiso 1 1 calc R . .
C013 C 0.4745(7) 0.6445(5) 0.5521(5) 0.0335(18) Uani 1 1 d . . .
H013 H 0.5467 0.7023 0.6017 0.040 Uiso 1 1 calc R . .
C014 C 0.4309(7) 0.6470(5) 0.4618(5) 0.0317(17) Uani 1 1 d . . .
H014 H 0.4723 0.7064 0.4495 0.038 Uiso 1 1 calc R . .
C015 C 0.3254(7) 0.5596(5) 0.3915(5) 0.0310(17) Uani 1 1 d . . .
H015 H 0.2974 0.5609 0.3308 0.037 Uiso 1 1 calc R . .
C12 C 0.1787(7) 0.2479(5) 0.2299(4) 0.0281(17) Uani 1 1 d . . .
C17 C 0.1330(8) 0.1320(6) 0.2018(5) 0.0370(19) Uani 1 1 d . . .
C16 C 0.1961(9) 0.0639(6) 0.1692(5) 0.045(2) Uani 1 1 d . . .
C15 C 0.3100(9) 0.1102(6) 0.1599(5) 0.044(2) Uani 1 1 d . . .
C14 C 0.3573(7) 0.2215(6) 0.1820(5) 0.0385(19) Uani 1 1 d . . .
C13 C 0.2894(7) 0.2862(6) 0.2157(5) 0.0331(18) Uani 1 1 d . . .
C2 C -0.0154(7) 0.4798(6) 0.2712(5) 0.0348(18) Uani 1 1 d . . .
C3 C -0.1049(7) 0.3903(6) 0.2739(5) 0.0321(17) Uani 1 1 d . . .
C4 C -0.1345(7) 0.2964(6) 0.1946(5) 0.0334(18) Uani 1 1 d . . .
C5 C -0.0605(7) 0.3285(5) 0.1445(4) 0.0279(16) Uani 1 1 d . . .
C6 C 0.0157(7) 0.4435(5) 0.1930(5) 0.0297(17) Uani 1 1 d . . .
C7 C 0.0350(8) 0.5990(6) 0.3414(5) 0.048(2) Uani 1 1 d . . .
H7A H -0.0333 0.6323 0.3257 0.072 Uiso 1 1 calc R . .
H7B H 0.1135 0.6407 0.3384 0.072 Uiso 1 1 calc R . .
H7C H 0.0564 0.5986 0.4041 0.072 Uiso 1 1 calc R . .
C8 C -0.1679(8) 0.3962(7) 0.3442(5) 0.051(2) Uani 1 1 d . . .
H8A H -0.1108 0.4578 0.4018 0.077 Uiso 1 1 calc R . .
H8B H -0.1795 0.3288 0.3568 0.077 Uiso 1 1 calc R . .
H8C H -0.2533 0.4056 0.3184 0.077 Uiso 1 1 calc R . .
C9 C -0.2343(8) 0.1847(6) 0.1654(6) 0.052(2) Uani 1 1 d . . .
H9A H -0.2343 0.1700 0.2206 0.077 Uiso 1 1 calc R . .
H9B H -0.2109 0.1289 0.1285 0.077 Uiso 1 1 calc R . .
H9C H -0.3217 0.1836 0.1284 0.077 Uiso 1 1 calc R . .
C10 C -0.0671(8) 0.2557(6) 0.0541(5) 0.047(2) Uani 1 1 d . . .
H10A H -0.1040 0.1795 0.0455 0.070 Uiso 1 1 calc R . .
H10B H 0.0211 0.2694 0.0557 0.070 Uiso 1 1 calc R . .
H10C H -0.1229 0.2712 0.0027 0.070 Uiso 1 1 calc R . .
C11 C 0.0994(7) 0.5112(6) 0.1571(5) 0.0380(19) Uani 1 1 d . . .
H11A H 0.1388 0.5868 0.2004 0.057 Uiso 1 1 calc R . .
H11B H 0.0435 0.5081 0.0961 0.057 Uiso 1 1 calc R . .
H11C H 0.1687 0.4814 0.1522 0.057 Uiso 1 1 calc R . .
C1 C 0.0528(7) 0.2647(5) 0.3756(5) 0.0357(18) Uani 1 1 d . . .
H1A H 0.1263 0.2385 0.3976 0.054 Uiso 1 1 calc R . .
H1B H -0.0284 0.2028 0.3397 0.054 Uiso 1 1 calc R . .
H1C H 0.0456 0.3128 0.4287 0.054 Uiso 1 1 calc R . .
C021 C 0.0453(7) 0.0740(5) 0.6799(5) 0.0311(17) Uani 1 1 d . . .
H021 H 0.0863 0.0617 0.7350 0.037 Uiso 1 1 calc R . .
C022 C -0.0863(7) 0.0148(5) 0.6250(5) 0.0314(17) Uani 1 1 d . . .
H022 H -0.1329 -0.0361 0.6428 0.038 Uiso 1 1 calc R . .
C023 C -0.1491(7) 0.0310(5) 0.5434(5) 0.0345(18) Uani 1 1 d . . .
H023 H -0.2391 -0.0079 0.5051 0.041 Uiso 1 1 calc R . .
C024 C -0.0756(7) 0.1060(5) 0.5196(5) 0.0320(17) Uani 1 1 d . . .
H024 H -0.1153 0.1183 0.4644 0.038 Uiso 1 1 calc R . .
C025 C 0.0571(7) 0.1628(5) 0.5780(5) 0.0306(17) Uani 1 1 d . . .
H025 H 0.1058 0.2128 0.5606 0.037 Uiso 1 1 calc R . .
C29 C 0.4159(7) 0.1356(5) 0.7067(4) 0.0262(16) Uani 1 1 d . . .
C30 C 0.5268(7) 0.1667(5) 0.6887(5) 0.0325(18) Uani 1 1 d . . .
C31 C 0.5883(8) 0.0971(6) 0.6566(5) 0.042(2) Uani 1 1 d . . .
C32 C 0.5384(8) -0.0138(6) 0.6396(5) 0.0390(19) Uani 1 1 d . . .
C33 C 0.4317(7) -0.0514(6) 0.6583(5) 0.0369(19) Uani 1 1 d . . .
C34 C 0.3728(7) 0.0231(5) 0.6918(4) 0.0280(16) Uani 1 1 d . . .
C19 C 0.4793(7) 0.3742(5) 0.8890(5) 0.0309(17) Uani 1 1 d . . .
C20 C 0.4545(8) 0.2727(5) 0.9043(5) 0.0352(18) Uani 1 1 d . . .
C21 C 0.3258(7) 0.2385(5) 0.8969(5) 0.0350(18) Uani 1 1 d . . .
C22 C 0.2645(7) 0.3178(5) 0.8763(5) 0.0323(17) Uani 1 1 d . . .
C23 C 0.3614(7) 0.4019(5) 0.8721(5) 0.0314(17) Uani 1 1 d . . .
C24 C 0.6081(7) 0.4428(6) 0.8957(5) 0.045(2) Uani 1 1 d . . .
H24A H 0.6462 0.5089 0.9513 0.068 Uiso 1 1 calc R . .
H24B H 0.5923 0.4625 0.8408 0.068 Uiso 1 1 calc R . .
H24C H 0.6688 0.4012 0.8995 0.068 Uiso 1 1 calc R . .
C25 C 0.5562(8) 0.2154(6) 0.9327(5) 0.050(2) Uani 1 1 d . . .
H25A H 0.6063 0.2469 1.0000 0.075 Uiso 1 1 calc R . .
H25B H 0.6158 0.2253 0.9022 0.075 Uiso 1 1 calc R . .
H25C H 0.5108 0.1377 0.9139 0.075 Uiso 1 1 calc R . .
C26 C 0.2631(8) 0.1422(6) 0.9193(5) 0.051(2) Uani 1 1 d . . .
H26A H 0.2724 0.0758 0.8839 0.077 Uiso 1 1 calc R . .
H26B H 0.1699 0.1326 0.9026 0.077 Uiso 1 1 calc R . .
H26C H 0.3071 0.1570 0.9856 0.077 Uiso 1 1 calc R . .
C27 C 0.1271(7) 0.3176(6) 0.8686(5) 0.048(2) Uani 1 1 d . . .
H27A H 0.1272 0.3382 0.9304 0.072 Uiso 1 1 calc R . .
H27B H 0.0637 0.2448 0.8299 0.072 Uiso 1 1 calc R . .
H27C H 0.1027 0.3697 0.8405 0.072 Uiso 1 1 calc R . .
C28 C 0.3479(8) 0.5082(5) 0.8588(5) 0.049(2) Uani 1 1 d . . .
H28A H 0.2559 0.5042 0.8390 0.074 Uiso 1 1 calc R . .
H28B H 0.3784 0.5184 0.8116 0.074 Uiso 1 1 calc R . .
H28C H 0.4009 0.5696 0.9175 0.074 Uiso 1 1 calc R . .
C18 C 0.3397(7) 0.3341(5) 0.6703(5) 0.0335(18) Uani 1 1 d . . .
H18A H 0.3331 0.2857 0.6116 0.050 Uiso 1 1 calc R . .
H18B H 0.4253 0.3914 0.7020 0.050 Uiso 1 1 calc R . .
H18C H 0.2703 0.3669 0.6581 0.050 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 2.073(7) . ?
Cr1 N1 2.116(6) . ?
Cr1 C12 2.126(6) . ?
Cr1 C3 2.247(7) . ?
Cr1 C4 2.263(7) . ?
Cr1 C2 2.267(6) . ?
Cr1 C5 2.278(6) . ?
Cr1 C6 2.283(7) . ?
Cr2 C18 2.075(7) . ?
Cr2 N2 2.114(6) . ?
Cr2 C29 2.116(6) . ?
Cr2 C19 2.239(7) . ?
Cr2 C23 2.248(6) . ?
Cr2 C20 2.259(7) . ?
Cr2 C22 2.277(7) . ?
Cr2 C21 2.286(7) . ?
F5 C17 1.356(8) . ?
F4 C16 1.346(8) . ?
F3 C15 1.368(8) . ?
F2 C14 1.344(8) . ?
F1 C13 1.367(7) . ?
F6 C30 1.363(7) . ?
F7 C31 1.348(8) . ?
F8 C32 1.360(7) . ?
F9 C33 1.334(7) . ?
F10 C34 1.353(7) . ?
N1 C011 1.328(8) . ?
N1 C015 1.332(8) . ?
N2 C021 1.341(8) . ?
N2 C025 1.347(8) . ?
C011 C012 1.384(9) . ?
C012 C013 1.358(9) . ?
C013 C014 1.384(9) . ?
C014 C015 1.364(9) . ?
C12 C13 1.357(9) . ?
C12 C17 1.404(9) . ?
C17 C16 1.363(10) . ?
C16 C15 1.371(11) . ?
C15 C14 1.359(10) . ?
C14 C13 1.383(9) . ?
C2 C3 1.405(9) . ?
C2 C6 1.407(9) . ?
C2 C7 1.530(9) . ?
C3 C4 1.410(9) . ?
C3 C8 1.516(9) . ?
C4 C5 1.416(9) . ?
C4 C9 1.499(9) . ?
C5 C6 1.427(9) . ?
C5 C10 1.485(9) . ?
C6 C11 1.517(9) . ?
C021 C022 1.362(9) . ?
C022 C023 1.369(9) . ?
C023 C024 1.371(9) . ?
C024 C025 1.375(9) . ?
C29 C30 1.374(9) . ?
C29 C34 1.393(8) . ?
C30 C31 1.360(9) . ?
C31 C32 1.373(9) . ?
C32 C33 1.357(10) . ?
C33 C34 1.390(9) . ?
C19 C23 1.408(9) . ?
C19 C20 1.419(9) . ?
C19 C24 1.489(9) . ?
C20 C21 1.374(10) . ?
C20 C25 1.515(9) . ?
C21 C22 1.425(9) . ?
C21 C26 1.513(9) . ?
C22 C23 1.418(9) . ?
C22 C27 1.506(9) . ?
C23 C28 1.511(9) . ?
