#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062624.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_4062624
loop_
_publ_author_name
'Israel Fernández'
'María José Mancheño'
'Mar Gómez-Gallego'
'Tore Lejon'
'Lars K. Larsen'
_publ_section_title
;
New Imidate Chromium Complexes from the Metathesis-Like Reaction
of Phosphineimines and Chromium (0) Fisher Carbene Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1851
_journal_page_last               1856
_journal_paper_doi               10.1021/om034347x
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C31 H24 Cr N O5 P'
_chemical_formula_weight         573.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.327(9)
_cell_length_b                   9.3291(14)
_cell_length_c                   19.595(8)
_cell_measurement_temperature    298(2)
_cell_volume                     5856(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.301
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.398882(13) 0.10729(5) 0.91314(3) 0.06389(19) Uani 1 1 d . . .
P1 P 0.33557(2) 0.15859(7) 0.94496(4) 0.0546(2) Uani 1 1 d . . .
N1 N 0.41695(7) -0.0079(3) 1.01325(14) 0.0708(7) Uani 1 1 d . . .
O3 O 0.36730(10) 0.2819(3) 0.78194(14) 0.1107(8) Uani 1 1 d . . .
O1 O 0.44291(8) 0.3791(3) 0.97754(18) 0.1137(9) Uani 1 1 d . . .
O6 O 0.43309(7) -0.1891(3) 1.09155(16) 0.1033(8) Uani 1 1 d . . .
O2 O 0.47655(9) 0.0626(4) 0.8669(2) 0.1493(14) Uani 1 1 d . . .
O4 O 0.36465(8) -0.1436(3) 0.81802(15) 0.1039(8) Uani 1 1 d . . .
C1 C 0.42548(9) 0.2751(4) 0.95696(18) 0.0777(9) Uani 1 1 d . . .
C2 C 0.44728(11) 0.0757(4) 0.8872(2) 0.0941(11) Uani 1 1 d . . .
C3 C 0.37952(10) 0.2142(4) 0.83314(18) 0.0778(9) Uani 1 1 d . . .
C4 C 0.37626(9) -0.0527(3) 0.85713(17) 0.0706(8) Uani 1 1 d . . .
C5 C 0.43152(9) -0.1350(4) 1.0272(2) 0.0853(10) Uani 1 1 d . . .
C6 C 0.44624(11) -0.2232(4) 0.9771(3) 0.1071(13) Uani 1 1 d . . .
H6A H 0.4287 -0.3061 0.9644 0.150 Uiso 1 1 calc R . .
H6B H 0.4745 -0.2530 0.9988 0.150 Uiso 1 1 calc R . .
H6C H 0.4452 -0.1682 0.9352 0.150 Uiso 1 1 calc R . .
C7 C 0.45024(17) -0.3293(6) 1.1137(3) 0.151(2) Uani 1 1 d . . .
H7A H 0.4351 -0.4028 1.0819 0.197 Uiso 1 1 calc R . .
H7B H 0.4794 -0.3336 1.1145 0.197 Uiso 1 1 calc R . .
C8 C 0.4455(3) -0.3481(10) 1.1839(5) 0.282(6) Uani 1 1 d . . .
H8A H 0.4634 -0.2821 1.2158 0.395 Uiso 1 1 calc R . .
H8B H 0.4530 -0.4445 1.1995 0.395 Uiso 1 1 calc R . .
H8C H 0.4170 -0.3303 1.1832 0.395 Uiso 1 1 calc R . .
C9 C 0.40593(9) 0.0660(4) 1.07326(16) 0.0754(8) Uani 1 1 d . . .
H9A H 0.4073 0.1689 1.0673 0.098 Uiso 1 1 calc R . .
H9B H 0.4261 0.0403 1.1176 0.098 Uiso 1 1 calc R . .
C10 C 0.36281(9) 0.0258(3) 1.07680(15) 0.0661(7) Uani 1 1 d . . .
C11 C 0.35712(12) -0.0458(4) 1.13530(17) 0.0839(9) Uani 1 1 d . . .
H11 H 0.3801 -0.0670 1.1732 0.109 Uiso 1 1 calc R . .
C12 C 0.31787(13) -0.0860(4) 1.1380(2) 0.0918(10) Uani 1 1 d . . .
H12 H 0.3145 -0.1322 1.1781 0.119 Uiso 1 1 calc R . .
C13 C 0.28412(11) -0.0586(4) 1.0826(2) 0.0837(9) Uani 1 1 d . . .
H13 H 0.2578 -0.0891 1.0840 0.109 Uiso 1 1 calc R . .
C14 C 0.28882(9) 0.0144(3) 1.02441(17) 0.0695(7) Uani 1 1 d . . .
H14 H 0.2654 0.0345 0.9870 0.090 Uiso 1 1 calc R . .
C15 C 0.32777(9) 0.0583(3) 1.02065(15) 0.0594(6) Uani 1 1 d . . .
C20 C 0.33277(8) 0.3465(3) 0.97148(14) 0.0553(6) Uani 1 1 d . . .
C21 C 0.32873(10) 0.3858(3) 1.03645(16) 0.0686(7) Uani 1 1 d . . .
H21 H 0.3259 0.3160 1.0687 0.089 Uiso 1 1 calc R . .
C22 C 0.32883(12) 0.5297(4) 1.0545(2) 0.0884(10) Uani 1 1 d . . .
H22 H 0.3258 0.5554 1.0987 0.115 Uiso 1 1 calc R . .
C23 C 0.33327(11) 0.6335(3) 1.0085(2) 0.0894(11) Uani 1 1 d . . .
H23 H 0.3339 0.7295 1.0215 0.116 Uiso 1 1 calc R . .
C24 C 0.33675(10) 0.5958(3) 0.9434(2) 0.0822(9) Uani 1 1 d . . .
H24 H 0.3389 0.6665 0.9111 0.107 Uiso 1 1 calc R . .
C25 C 0.33716(9) 0.4529(3) 0.92496(17) 0.0705(8) Uani 1 1 d . . .
H25 H 0.3404 0.4281 0.8808 0.092 Uiso 1 1 calc R . .
C30 C 0.28565(8) 0.1300(3) 0.87782(14) 0.0581(6) Uani 1 1 d . . .
C31 C 0.27684(10) -0.0047(4) 0.8481(2) 0.0944(11) Uani 1 1 d . . .
H31 H 0.2964 -0.0779 0.8608 0.123 Uiso 1 1 calc R . .
C32 C 0.23849(11) -0.0305(5) 0.7990(2) 0.1102(15) Uani 1 1 d . . .
H32 H 0.2324 -0.1212 0.7792 0.143 Uiso 1 1 calc R . .
C33 C 0.20968(11) 0.0780(5) 0.77978(18) 0.0984(12) Uani 1 1 d . . .
H33 H 0.1845 0.0613 0.7456 0.128 Uiso 1 1 calc R . .
C34 C 0.21748(10) 0.2065(4) 0.80969(18) 0.0896(10) Uani 1 1 d . . .
H34 H 0.1974 0.2784 0.7975 0.116 Uiso 1 1 calc R . .
C35 C 0.25552(9) 0.2341(3) 0.85915(16) 0.0750(8) Uani 1 1 d . . .
H35 H 0.2606 0.3244 0.8799 0.098 Uiso 1 1 calc R . .
C50 C 0.0416(7) 0.754(2) 0.2496(13) 0.326(10) Uani 1 1 d U . .
C51 C 0.0000 0.807(3) 0.2500 0.55(5) Uani 1 2 d SU . .
C52 C 0.0234(11) 0.833(3) 0.1756(12) 0.46(2) Uani 1 1 d U . .
C53 C 0.0762(9) 0.857(4) 0.243(2) 0.62(2) Uani 1 1 d U . .
C54 C 0.0000 0.695(4) 0.2500 0.332(12) Uani 1 2 d SU . .
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 C3 1.819(4) . ?
Cr1 C2 1.843(4) . ?
Cr1 C4 1.883(3) . ?
Cr1 C1 1.885(3) . ?
Cr1 N1 2.171(3) . ?
Cr1 P1 2.4074(10) . ?
P1 C30 1.834(3) . ?
P1 C15 1.832(3) . ?
P1 C20 1.838(3) . ?
N1 C5 1.282(4) . ?
N1 C9 1.494(4) . ?
O3 C3 1.161(4) . ?
O1 C1 1.146(4) . ?
O6 C5 1.345(5) . ?
O6 C7 1.445(5) . ?
O2 C2 1.158(4) . ?
O4 C4 1.137(4) . ?
C5 C6 1.465(6) . ?
C7 C8 1.437(9) . ?
C9 C10 1.505(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.399(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.355(5) . ?
C13 C14 1.374(4) . ?
C14 C15 1.383(4) . ?
C20 C21 1.367(4) . ?
C20 C25 1.383(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.358(5) . ?
C23 C24 1.360(5) . ?
C24 C25 1.383(4) . ?
C30 C35 1.373(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.392(5) . ?
C32 C33 1.374(6) . ?
C33 C34 1.329(5) . ?
C34 C35 1.391(4) . ?
C50 C51 1.47(3) . ?
C50 C54 1.50(3) . ?
C50 C53 1.53(4) . ?
C50 C52 1.59(3) . ?
C51 C54 1.05(3) . ?
C51 C50 1.47(3) 2 ?
C51 C52 1.85(3) 2 ?
C51 C52 1.85(3) . ?
C52 C53 1.90(4) . ?
C54 C50 1.50(3) 2 ?
