#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:38:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063162.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_4063162
loop_
_publ_author_name
'L. E. Harrington'
'L. S. Cahill'
'M. J. McGlinchey'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0499456
_journal_year                    2004
_chemical_formula_sum            'C38 H26 Cr O3'
_chemical_formula_weight         582.59
_chemical_melting_point          403.1(10)
_chemical_name_common            '9-indenyl triptycene chromium carbonyl'
_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                107.468(6)
_cell_angle_beta                 95.565(7)
_cell_angle_gamma                93.490(6)
_cell_formula_units_Z            2
_cell_length_a                   9.242(3)
_cell_length_b                   11.356(3)
_cell_length_c                   14.531(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1441.2(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.342
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '129-131C' was changed to '403.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4063162
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 0.22865(8) 0.63539(6) 0.38461(5) 0.0302(2) Uani 1 1 d . . .
C1 C 0.3017(5) 0.4690(4) 0.4241(3) 0.0252(9) Uani 1 1 d . . .
H1A H 0.2264 0.4040 0.4278 0.030 Uiso 1 1 calc R . .
O1 O 0.1926(5) 0.9034(3) 0.4153(3) 0.0753(13) Uani 1 1 d . . .
C2 C 0.3366(5) 0.5783(4) 0.5049(3) 0.0303(10) Uani 1 1 d . . .
H2A H 0.2877 0.5874 0.5647 0.036 Uiso 1 1 calc R . .
O2 O -0.0573(4) 0.6243(4) 0.4628(3) 0.0703(12) Uani 1 1 d . . .
O3 O 0.0462(4) 0.6114(3) 0.1966(2) 0.0543(10) Uani 1 1 d . . .
C3 C 0.4207(5) 0.6786(4) 0.4964(3) 0.0325(11) Uani 1 1 d . . .
H3A H 0.4327 0.7591 0.5502 0.039 Uiso 1 1 calc R . .
C4A C 0.4360(4) 0.5672(4) 0.3272(3) 0.0236(9) Uani 1 1 d . . .
C4 C 0.4717(5) 0.6727(4) 0.4065(3) 0.0308(10) Uani 1 1 d . . .
H4A H 0.5176 0.7496 0.3971 0.037 Uiso 1 1 calc R . .
C5 C 0.7396(5) 0.4350(4) 0.2350(3) 0.0321(10) Uani 1 1 d . . .
H5A H 0.7966 0.5056 0.2312 0.039 Uiso 1 1 calc R . .
C6 C 0.8062(5) 0.3317(5) 0.2435(3) 0.0401(12) Uani 1 1 d . . .
H6A H 0.9090 0.3308 0.2443 0.048 Uiso 1 1 calc R . .
C7 C 0.7239(5) 0.2311(4) 0.2509(3) 0.0394(12) Uani 1 1 d . . .
H7A H 0.7706 0.1613 0.2574 0.047 Uiso 1 1 calc R . .
C8 C 0.5727(5) 0.2296(4) 0.2490(3) 0.0303(10) Uani 1 1 d . . .
H8A H 0.5167 0.1598 0.2548 0.036 Uiso 1 1 calc R . .
C8A C 0.5054(5) 0.3309(4) 0.2384(3) 0.0266(10) Uani 1 1 d . . .
C9 C 0.3403(4) 0.3482(3) 0.2420(3) 0.0237(9) Uani 1 1 d . . .
C9A C 0.3482(4) 0.4629(3) 0.3345(3) 0.0236(9) Uani 1 1 d . . .
C10A C 0.5892(5) 0.4340(4) 0.2321(3) 0.0277(10) Uani 1 1 d . . .
C10 C 0.5019(5) 0.5430(4) 0.2314(3) 0.0265(10) Uani 1 1 d . . .
H10B H 0.5629 0.6165 0.2272 0.032 Uiso 1 1 calc R . .
C11 C 0.3781(5) 0.4956(4) 0.1493(3) 0.0264(10) Uani 1 1 d . . .
C12 C 0.2905(4) 0.3959(4) 0.1557(3) 0.0231(9) Uani 1 1 d . . .
C13 C 0.1679(5) 0.3487(4) 0.0883(3) 0.0289(10) Uani 1 1 d . . .
H13B H 0.1051 0.2820 0.0933 0.035 Uiso 1 1 calc R . .
C14 C 0.1375(5) 0.3993(4) 0.0136(3) 0.0354(11) Uani 1 1 d . . .
H14B H 0.0543 0.3667 -0.0331 0.042 Uiso 1 1 calc R . .
C15 C 0.2282(5) 0.4973(4) 0.0069(3) 0.0380(12) Uani 1 1 d . . .
H15B H 0.2076 0.5309 -0.0449 0.046 Uiso 1 1 calc R . .
C16 C 0.3487(5) 0.5466(4) 0.0752(3) 0.0319(11) Uani 1 1 d . . .
H16B H 0.4102 0.6145 0.0712 0.038 Uiso 1 1 calc R . .
C17 C 0.2503(4) 0.2285(3) 0.2345(3) 0.0255(10) Uani 1 1 d . . .
C18 C 0.1547(5) 0.2035(4) 0.2919(3) 0.0344(11) Uani 1 1 d . . .
H18A H 0.1318 0.2623 0.3492 0.041 Uiso 1 1 calc R . .
C19A C 0.1561(5) 0.0222(4) 0.1632(3) 0.0336(11) Uani 1 1 d . . .
C19 C 0.0884(5) 0.0708(4) 0.2542(3) 0.0388(12) Uani 1 1 d . . .
H19C H 0.1143 0.0250 0.3008 0.047 Uiso 1 1 calc R . .
H19D H -0.0192 0.0661 0.2408 0.047 Uiso 1 1 calc R . .
C20 C 0.1347(5) -0.0947(4) 0.0942(4) 0.0481(14) Uani 1 1 d . . .
H20B H 0.0714 -0.1584 0.1031 0.058 Uiso 1 1 calc R . .
C21 C 0.2069(6) -0.1168(4) 0.0123(4) 0.0511(14) Uani 1 1 d . . .
H21B H 0.1927 -0.1960 -0.0357 0.061 Uiso 1 1 calc R . .
C22 C 0.2994(5) -0.0238(4) 0.0005(3) 0.0439(12) Uani 1 1 d . . .
H22B H 0.3473 -0.0396 -0.0564 0.053 Uiso 1 1 calc R . .
C23A C 0.2518(5) 0.1152(4) 0.1513(3) 0.0275(10) Uani 1 1 d . . .
C23 C 0.3240(5) 0.0916(4) 0.0693(3) 0.0350(11) Uani 1 1 d . . .
H23B H 0.3894 0.1541 0.0606 0.042 Uiso 1 1 calc R . .
C24 C 0.2086(6) 0.7996(4) 0.4050(4) 0.0471(13) Uani 1 1 d . . .
C25 C 0.0550(6) 0.6273(4) 0.4326(3) 0.0430(12) Uani 1 1 d . . .
C26 C 0.1214(5) 0.6159(4) 0.2675(3) 0.0350(11) Uani 1 1 d . . .
C27 C 0.6243(9) -0.0496(5) 0.3626(5) 0.0706(19) Uani 1 1 d . . .
H27B H 0.6078 -0.0060 0.4270 0.085 Uiso 1 1 calc R . .
C28 C 0.5179(8) -0.0680(5) 0.2878(6) 0.0708(19) Uani 1 1 d . . .
H28B H 0.4246 -0.0409 0.3007 0.085 Uiso 1 1 calc R . .
C29 C 0.5411(8) -0.1235(5) 0.1957(5) 0.0688(18) Uani 1 1 d . . .
H29A H 0.4662 -0.1309 0.1441 0.083 Uiso 1 1 calc R . .
C30 C 0.6702(9) -0.1690(5) 0.1757(5) 0.0715(19) Uani 1 1 d . . .
H30A H 0.6853 -0.2103 0.1105 0.086 Uiso 1 1 calc R . .
C31 C 0.7801(7) -0.1548(5) 0.2507(7) 0.079(2) Uani 1 1 d . . .
H31B H 0.8717 -0.1861 0.2383 0.095 Uiso 1 1 calc R . .
C32 C 0.7531(8) -0.0936(6) 0.3449(5) 0.0714(18) Uani 1 1 d . . .
H32B H 0.8274 -0.0829 0.3975 0.086 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 C25 1.819(5) . ?
Cr1 C24 1.822(5) . ?
Cr1 C26 1.830(5) . ?
Cr1 C3 2.210(4) . ?
Cr1 C2 2.211(4) . ?
Cr1 C4 2.234(4) . ?
Cr1 C4A 2.252(4) . ?
Cr1 C1 2.255(4) . ?
Cr1 C9A 2.270(4) . ?
C1 C9A 1.394(5) . ?
C1 C2 1.423(5) . ?
O1 C24 1.163(5) . ?
C2 C3 1.383(6) . ?
O2 C25 1.167(5) . ?
O3 C26 1.170(5) . ?
C3 C4 1.415(6) . ?
C4A C4 1.386(5) . ?
C4A C9A 1.431(5) . ?
C4A C10 1.529(5) . ?
C5 C10A 1.385(6) . ?
C5 C6 1.390(6) . ?
C6 C7 1.371(6) . ?
C7 C8 1.394(6) . ?
C8 C8A 1.382(6) . ?
C8A C10A 1.395(5) . ?
C8A C9 1.554(6) . ?
C9 C17 1.519(5) . ?
C9 C12 1.550(5) . ?
C9 C9A 1.558(5) . ?
C10A C10 1.520(6) . ?
C10 C11 1.515(6) . ?
C11 C16 1.380(6) . ?
C11 C12 1.383(5) . ?
C12 C13 1.388(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.384(6) . ?
C17 C18 1.345(6) . ?
C17 C23A 1.480(5) . ?
C18 C19 1.507(6) . ?
C19A C20 1.391(6) . ?
C19A C23A 1.396(6) . ?
C19A C19 1.487(6) . ?
C20 C21 1.386(7) . ?
C21 C22 1.379(6) . ?
C22 C23 1.379(6) . ?
C23A C23 1.387(6) . ?
C27 C32 1.337(9) . ?
C27 C28 1.350(8) . ?
C28 C29 1.342(8) . ?
C29 C30 1.352(9) . ?
C30 C31 1.380(9) . ?
C31 C32 1.391(9) . ?
