#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061255.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_4061255
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0494162
_journal_year                    2004
_chemical_formula_sum            'C19 H26 Cl3 Cr N4'
_chemical_formula_weight         468.79
_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                104.68(2)
_cell_angle_beta                 97.136(17)
_cell_angle_gamma                97.041(17)
_cell_formula_units_Z            2
_cell_length_a                   8.375(8)
_cell_length_b                   8.914(8)
_cell_length_c                   15.176(14)
_cell_measurement_temperature    223(2)
_cell_volume                     1073.4(17)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.450
_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               4061255
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 0.10967(4) 0.39044(3) 0.25597(2) 0.02467(12) Uani 1 1 d . . .
Cl1 Cl 0.38911(6) 0.38847(8) 0.27462(4) 0.04563(18) Uani 1 1 d . . .
Cl2 Cl 0.10198(6) 0.42151(6) 0.10909(3) 0.03623(16) Uani 1 1 d . . .
Cl3 Cl 0.13348(6) 0.35825(6) 0.40627(3) 0.03315(15) Uani 1 1 d . . .
N1 N 0.1056(2) 0.63630(19) 0.30620(11) 0.0294(4) Uani 1 1 d . . .
N2 N -0.14242(19) 0.39122(18) 0.25994(11) 0.0260(4) Uani 1 1 d . . .
N3 N 0.0149(2) 0.14579(19) 0.19819(11) 0.0297(4) Uani 1 1 d . . .
N4 N -0.3557(3) 1.0392(3) 0.41717(18) 0.0643(6) Uani 1 1 d . . .
C1 C 0.2104(3) 0.7631(3) 0.30226(14) 0.0365(5) Uani 1 1 d . . .
C2 C 0.1799(3) 0.9138(3) 0.34067(16) 0.0441(6) Uani 1 1 d . . .
C3 C 0.0447(3) 0.9394(3) 0.38031(17) 0.0470(6) Uani 1 1 d . . .
C4 C -0.0644(3) 0.8118(3) 0.38039(16) 0.0416(6) Uani 1 1 d . . .
C5 C -0.0314(3) 0.6634(2) 0.34342(13) 0.0306(5) Uani 1 1 d . . .
C6 C -0.1479(3) 0.5219(2) 0.34263(15) 0.0313(5) Uani 1 1 d . . .
C7 C -0.2061(3) 0.2386(2) 0.27546(16) 0.0311(5) Uani 1 1 d . . .
C8 C -0.1357(3) 0.1088(2) 0.21748(14) 0.0318(5) Uani 1 1 d . . .
C9 C -0.2237(3) -0.0422(3) 0.18575(17) 0.0444(6) Uani 1 1 d . . .
C10 C -0.1554(4) -0.1571(3) 0.13156(18) 0.0528(7) Uani 1 1 d . . .
C11 C -0.0048(4) -0.1202(3) 0.11018(18) 0.0496(7) Uani 1 1 d . . .
C12 C 0.0802(3) 0.0310(2) 0.14301(14) 0.0380(5) Uani 1 1 d . . .
C13 C 0.2429(4) 0.0687(4) 0.1166(2) 0.0543(7) Uani 1 1 d . . .
C14 C 0.3545(4) 0.7417(4) 0.2549(2) 0.0527(7) Uani 1 1 d . . .
C15 C -0.2437(3) 0.4200(3) 0.17829(15) 0.0311(5) Uani 1 1 d . . .
C16 C -0.2967(3) 0.2821(3) 0.09290(16) 0.0357(5) Uani 1 1 d . . .
C17 C -0.3923(4) 0.3355(4) 0.01762(19) 0.0509(7) Uani 1 1 d . . .
C18 C -0.4037(3) 1.1477(3) 0.45282(17) 0.0426(6) Uani 1 1 d . . .
C19 C -0.4673(5) 1.2859(4) 0.4969(2) 0.0598(8) Uani 1 1 d . . .
H2 H 0.252(3) 0.990(3) 0.3351(16) 0.043(7) Uiso 1 1 d . . .
H3 H 0.021(4) 1.039(4) 0.405(2) 0.069(9) Uiso 1 1 d . . .
H4 H -0.160(3) 0.823(3) 0.4043(17) 0.047(7) Uiso 1 1 d . . .
H6A H -0.257(3) 0.546(3) 0.3410(15) 0.036(6) Uiso 1 1 d . . .
H6B H -0.115(3) 0.493(2) 0.3946(16) 0.030(6) Uiso 1 1 d . . .
H7A H -0.319(3) 0.220(2) 0.2606(15) 0.031(6) Uiso 1 1 d . . .
H7B H -0.169(2) 0.248(2) 0.3380(15) 0.022(5) Uiso 1 1 d . . .
H9 H -0.326(3) -0.059(3) 0.2017(17) 0.049(7) Uiso 1 1 d . . .
H10 H -0.203(3) -0.253(3) 0.1072(18) 0.054(8) Uiso 1 1 d . . .
H11 H 0.046(3) -0.195(3) 0.0732(19) 0.056(8) Uiso 1 1 d . . .
H13A H 0.328(4) 0.080(4) 0.162(2) 0.075(10) Uiso 1 1 d . . .
H13B H 0.249(3) 0.164(4) 0.1005(19) 0.063(9) Uiso 1 1 d . . .
H13C H 0.261(4) -0.010(4) 0.068(3) 0.094(11) Uiso 1 1 d . . .
H14A H 0.329(5) 0.671(5) 0.199(3) 0.114(14) Uiso 1 1 d . . .
H14B H 0.398(4) 0.832(4) 0.245(2) 0.091(11) Uiso 1 1 d . . .
H14C H 0.438(5) 0.705(5) 0.284(3) 0.118(16) Uiso 1 1 d . . .
H15A H -0.328(3) 0.457(3) 0.1996(15) 0.032(6) Uiso 1 1 d . . .
H15B H -0.184(3) 0.499(3) 0.1606(15) 0.033(6) Uiso 1 1 d . . .
H16A H -0.367(3) 0.200(3) 0.1062(16) 0.042(7) Uiso 1 1 d . . .
H16B H -0.203(3) 0.238(3) 0.0703(15) 0.037(6) Uiso 1 1 d . . .
H17A H -0.481(3) 0.379(3) 0.0389(18) 0.055(8) Uiso 1 1 d . . .
H17B H -0.426(3) 0.245(3) -0.040(2) 0.062(8) Uiso 1 1 d . . .
H17C H -0.320(4) 0.410(4) -0.003(2) 0.065(9) Uiso 1 1 d . . .
H19A H -0.532(5) 1.262(5) 0.539(3) 0.114(15) Uiso 1 1 d . . .
H19B H -0.540(4) 1.321(4) 0.451(2) 0.093(11) Uiso 1 1 d . . .
H19C H -0.392(5) 1.358(5) 0.531(3) 0.098(13) Uiso 1 1 d . . .
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 N2 2.120(3) . ?
Cr1 N1 2.136(3) . ?
Cr1 N3 2.142(2) . ?
Cr1 Cl2 2.309(2) . ?
Cr1 Cl1 2.325(2) . ?
Cr1 Cl3 2.357(2) . ?
N1 C5 1.362(3) . ?
N1 C1 1.362(3) . ?
N2 C7 1.485(3) . ?
N2 C6 1.490(3) . ?
N2 C15 1.508(3) . ?
N3 C8 1.350(3) . ?
N3 C12 1.366(3) . ?
N4 C18 1.128(3) . ?
C1 C2 1.390(4) . ?
C1 C14 1.487(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.88(3) . ?
C3 C4 1.369(4) . ?
C3 H3 0.93(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.92(3) . ?
C5 C6 1.493(3) . ?
C6 H6A 0.96(2) . ?
C6 H6B 0.91(2) . ?
C7 C8 1.497(3) . ?
C7 H7A 0.93(2) . ?
C7 H7B 0.94(2) . ?
C8 C9 1.388(3) . ?
C9 C10 1.374(4) . ?
C9 H9 0.93(3) . ?
C10 C11 1.363(4) . ?
C10 H10 0.86(3) . ?
C11 C12 1.382(4) . ?
C11 H11 0.93(3) . ?
C12 C13 1.490(4) . ?
C13 H13A 0.91(4) . ?
C13 H13B 0.94(3) . ?
C13 H13C 0.92(4) . ?
C14 H14A 0.90(4) . ?
C14 H14B 0.90(4) . ?
C14 H14C 0.92(5) . ?
C15 C16 1.517(3) . ?
C15 H15A 0.88(2) . ?
C15 H15B 0.93(2) . ?
C16 C17 1.521(3) . ?
C16 H16A 0.96(3) . ?
C16 H16B 0.98(2) . ?
C17 H17A 0.93(3) . ?
C17 H17B 1.01(3) . ?
C17 H17C 0.98(3) . ?
C18 C19 1.442(4) . ?
C19 H19A 0.93(4) . ?
C19 H19B 1.00(4) . ?
C19 H19C 0.85(4) . ?
