#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051176.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_7051176
loop_
_publ_author_name
'R. Lescouezec'
'G. Marinescu'
'M. C. Munoz'
'D. Luneau'
'M. Andruh'
'F. Lloret'
'J. Faus'
'M. Julve'
'J. A. Mata'
'R. Llusar'
'J. Cano'
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1224
_journal_page_last               1235
_journal_paper_doi               10.1039/b104469a
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         PPh4[Cr(dpa)(ox)2]
_chemical_formula_sum            'C38 H29 Cr N3 O8 P'
_chemical_formula_weight         738.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.574(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2002(11)
_cell_length_b                   13.4712(16)
_cell_length_c                   13.7964(16)
_cell_measurement_temperature    566(2)
_cell_volume                     1695.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.447
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21'
_cod_database_code               7051176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cr Cr 0.16698(3) 0.82340(2) 0.48711(2) 0.02429(7) Uani 1 1 d . . .
N1 N 0.27529(18) 0.94713(13) 0.44348(11) 0.0267(4) Uani 1 1 d . . .
C1 C 0.2646(2) 0.75740(17) 0.67208(16) 0.0330(5) Uani 1 1 d . . .
O1 O 0.30394(13) 0.81858(13) 0.60814(9) 0.0303(3) Uani 1 1 d . . .
P1 P 0.02177(6) 0.68974(4) 0.03450(4) 0.03267(13) Uani 1 1 d . . .
N2 N 0.29898(18) 0.73825(13) 0.41082(12) 0.0268(4) Uani 1 1 d . . .
O2 O 0.08637(15) 0.70348(11) 0.54101(10) 0.0326(3) Uani 1 1 d . . .
C2 C 0.1420(2) 0.68284(18) 0.62959(15) 0.0351(5) Uani 1 1 d . . .
N3 N 0.4867(2) 0.85769(14) 0.41587(14) 0.0359(4) Uani 1 1 d . . .
H3 H 0.575(3) 0.870(2) 0.4117(18) 0.057(8) Uiso 1 1 d . . .
C3 C -0.1079(2) 0.89391(16) 0.50108(16) 0.0340(5) Uani 1 1 d . . .
O3 O 0.02163(16) 0.90074(12) 0.54842(10) 0.0327(4) Uani 1 1 d . . .
O4 O 0.01351(13) 0.82589(14) 0.37438(8) 0.0316(3) Uani 1 1 d . . .
C4 C -0.1115(2) 0.85633(15) 0.39458(15) 0.0313(5) Uani 1 1 d . . .
C5 C 0.2076(3) 1.03741(17) 0.44325(16) 0.0343(5) Uani 1 1 d . . .
H5 H 0.109(2) 1.0384(16) 0.4463(14) 0.027(6) Uiso 1 1 d . . .
O5 O 0.3144(2) 0.75514(14) 0.75807(12) 0.0540(5) Uani 1 1 d . . .
C6 C 0.2765(3) 1.12458(19) 0.43028(18) 0.0418(6) Uani 1 1 d . . .
H6 H 0.227(3) 1.181(2) 0.4340(17) 0.047(7) Uiso 1 1 d . . .
O6 O 0.1077(2) 0.61441(15) 0.67800(13) 0.0673(6) Uani 1 1 d . . .
C7 C 0.4230(3) 1.12286(19) 0.41648(18) 0.0416(6) Uani 1 1 d . . .
H7 H 0.470(3) 1.177(2) 0.4121(17) 0.044(7) Uiso 1 1 d . . .
O7 O -0.22237(18) 0.91267(15) 0.53280(13) 0.0547(5) Uani 1 1 d . . .
C8 C 0.4933(3) 1.03405(19) 0.41395(17) 0.0379(5) Uani 1 1 d . . .
H8 H 0.584(3) 1.0323(17) 0.4042(16) 0.037(7) Uiso 1 1 d . . .
O8 O -0.22648(16) 0.85714(12) 0.33872(11) 0.0473(4) Uani 1 1 d . . .
C9 C 0.4154(2) 0.94607(16) 0.42551(14) 0.0295(4) Uani 1 1 d . . .
C10 C 0.4309(2) 0.76528(17) 0.39000(15) 0.0308(5) Uani 1 1 d . . .
C11 C 0.5174(3) 0.7008(2) 0.34216(19) 0.0464(6) Uani 1 1 d . . .
H11 H 0.606(3) 0.7275(18) 0.3241(18) 0.049(7) Uiso 1 1 d . . .
C12 C 0.4653(3) 0.6078(2) 0.3173(2) 0.0533(7) Uani 1 1 d . . .
H12 H 0.534(3) 0.567(2) 0.290(2) 0.066(8) Uiso 1 1 d . . .
C13 C 0.3292(3) 0.5802(2) 0.33785(17) 0.0428(6) Uani 1 1 d . . .
H13 H 0.289(3) 0.5126(19) 0.3257(17) 0.049(7) Uiso 1 1 d . . .
C14 C 0.2510(3) 0.64604(18) 0.38384(16) 0.0338(5) Uani 1 1 d . . .
H14 H 0.174(2) 0.6294(16) 0.3949(15) 0.021(6) Uiso 1 1 d . . .
C15 C -0.0975(3) 0.73006(17) -0.07206(16) 0.0365(5) Uani 1 1 d . . .
C16 C -0.0387(3) 0.78476(18) -0.14282(17) 0.0467(6) Uani 1 1 d . . .
H16 H 0.0609 0.7993 -0.1349 0.056 Uiso 1 1 calc R . .
C17 C -0.1284(3) 0.8178(2) -0.22536(17) 0.0589(7) Uani 1 1 d . . .
H17 H -0.0886 0.8535 -0.2732 0.071 Uiso 1 1 calc R . .
C18 C -0.2747(4) 0.7978(2) -0.2362(2) 0.0611(8) Uani 1 1 d . . .
H18 H -0.3344 0.8204 -0.2914 0.073 Uiso 1 1 calc R . .
C19 C -0.3352(3) 0.7446(2) -0.1666(2) 0.0645(8) Uani 1 1 d . . .
H19 H -0.4353 0.7316 -0.1751 0.077 Uiso 1 1 calc R . .
C20 C -0.2474(3) 0.7100(2) -0.08293(19) 0.0501(6) Uani 1 1 d . . .
H20 H -0.2882 0.6742 -0.0355 0.060 Uiso 1 1 calc R . .
C21 C 0.1656(3) 0.61022(18) 0.00537(16) 0.0370(5) Uani 1 1 d . . .
C22 C 0.2142(3) 0.6079(2) -0.08596(18) 0.0530(7) Uani 1 1 d . . .
H22 H 0.1671 0.6461 -0.1368 0.064 Uiso 1 1 calc R . .
C23 C 0.3314(4) 0.5496(3) -0.1013(2) 0.0806(11) Uani 1 1 d . . .
H23 H 0.3639 0.5486 -0.1624 0.097 Uiso 1 1 calc R . .
C24 C 0.4010(4) 0.4923(3) -0.0261(2) 0.0790(11) Uani 1 1 d . . .
H24 H 0.4819 0.4541 -0.0361 0.095 Uiso 1 1 calc R . .
C25 C 0.3509(4) 0.4917(2) 0.0633(2) 0.0695(9) Uani 1 1 d . . .
H25 H 0.3965 0.4517 0.1133 0.083 Uiso 1 1 calc R . .
C26 C 0.2349(3) 0.5493(2) 0.07924(18) 0.0561(7) Uani 1 1 d . . .
H26 H 0.2014 0.5481 0.1400 0.067 Uiso 1 1 calc R . .
C27 C -0.0783(2) 0.62151(17) 0.11599(15) 0.0337(5) Uani 1 1 d . . .
C28 C -0.0736(3) 0.64926(19) 0.21266(16) 0.0404(5) Uani 1 1 d . . .
H28 H -0.0268 0.7077 0.2348 0.048 Uiso 1 1 calc R . .
C29 C -0.1385(3) 0.5900(2) 0.27628(17) 0.0494(7) Uani 1 1 d . . .
H29 H -0.1339 0.6081 0.3417 0.059 Uiso 1 1 calc R . .
C30 C -0.2096(3) 0.5048(2) 0.2439(2) 0.0494(7) Uani 1 1 d . . .
H30 H -0.2531 0.4652 0.2872 0.059 Uiso 1 1 calc R . .
C31 C -0.2171(3) 0.47731(19) 0.1461(2) 0.0493(6) Uani 1 1 d . . .
H31 H -0.2670 0.4200 0.1238 0.059 Uiso 1 1 calc R . .
C32 C -0.1505(3) 0.53497(19) 0.08260(19) 0.0444(6) Uani 1 1 d . . .
H32 H -0.1538 0.5162 0.0175 0.053 Uiso 1 1 calc R . .
C33 C 0.1030(3) 0.79797(16) 0.09626(15) 0.0378(5) Uani 1 1 d . . .
C34 C 0.0110(3) 0.87076(19) 0.12582(17) 0.0499(6) Uani 1 1 d . . .
H34 H -0.0901 0.8648 0.1105 0.060 Uiso 1 1 calc R . .
C35 C 0.0707(4) 0.9528(2) 0.17852(18) 0.0595(8) Uani 1 1 d . . .
H35 H 0.0101 1.0011 0.1998 0.071 Uiso 1 1 calc R . .
C36 C 0.2206(4) 0.9611(2) 0.19852(18) 0.0653(9) Uani 1 1 d . . .
H36 H 0.2606 1.0162 0.2329 0.078 Uiso 1 1 calc R . .
C37 C 0.3124(4) 0.8907(3) 0.16932(19) 0.0627(8) Uani 1 1 d . . .
H37 H 0.4135 0.8983 0.1830 0.075 Uiso 1 1 calc R . .
C38 C 0.2533(3) 0.8076(2) 0.11896(17) 0.0503(7) Uani 1 1 d . . .
H38 H 0.3150 0.7584 0.1005 0.060 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
Cr O1 1.9558(12) . ?
Cr O4 1.9582(12) . ?
Cr O2 1.9642(15) . ?
Cr O3 1.9716(15) . ?
Cr N2 2.0581(17) . ?
Cr N1 2.0716(17) . ?
N1 C9 1.344(3) . ?
N1 C5 1.366(3) . ?
C1 O5 1.214(3) . ?
C1 O1 1.293(3) . ?
C1 C2 1.566(3) . ?
P1 C21 1.789(3) . ?
P1 C27 1.797(2) . ?
P1 C15 1.799(2) . ?
P1 C33 1.801(2) . ?
N2 C10 1.335(3) . ?
N2 C14 1.354(3) . ?
O2 C2 1.292(2) . ?
C2 O6 1.205(3) . ?
N3 C9 1.374(3) . ?
N3 C10 1.375(3) . ?
C3 O7 1.219(3) . ?
C3 O3 1.284(2) . ?
C3 C4 1.550(3) . ?
O4 C4 1.285(2) . ?
C4 O8 1.224(2) . ?
C5 C6 1.357(3) . ?
C6 C7 1.386(4) . ?
C7 C8 1.363(4) . ?
C8 C9 1.405(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.368(4) . ?
C12 C13 1.372(4) . ?
C13 C14 1.352(3) . ?
C15 C16 1.388(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.362(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.399(4) . ?
C21 C22 1.392(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.373(4) . ?
C23 C24 1.381(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.361(4) . ?
C27 C28 1.380(3) . ?
C27 C32 1.390(3) . ?
C28 C29 1.380(3) . ?
C29 C30 1.366(4) . ?
C30 C31 1.392(4) . ?
C31 C32 1.374(3) . ?
C33 C38 1.383(3) . ?
C33 C34 1.391(3) . ?
C34 C35 1.395(4) . ?
C35 C36 1.375(4) . ?
C36 C37 1.365(4) . ?
C37 C38 1.390(4) . ?
