#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051177.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_7051177
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         AsPh4[Cr(dpa)(ox)2]
_chemical_formula_sum            'C38 H29 As Cr N3 O8'
_chemical_formula_weight         782.56
_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                 97.418(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2221(5)
_cell_length_b                   13.471(3)
_cell_length_c                   13.8725(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1709.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.521
_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               7051177
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
As As 0.02040(9) -0.00037(5) 0.03199(4) 0.0376(2) Uani 1 1 d . . .
C27 C 0.1781(10) -0.0815(6) 0.0022(6) 0.043(2) Uani 1 1 d . . .
C15 C -0.1039(11) 0.0448(6) -0.0822(5) 0.039(2) Uani 1 1 d . . .
C21 C 0.1044(11) 0.1167(6) 0.0992(5) 0.042(2) Uani 1 1 d . . .
C33 C -0.0859(9) -0.0722(6) 0.1174(5) 0.035(2) Uani 1 1 d . . .
C18 C -0.2833(16) 0.1100(7) -0.2424(6) 0.071(4) Uani 1 1 d . . .
H18 H -0.3440 0.1333 -0.2964 0.057(5) Uiso 1 1 calc R . .
C24 C 0.2200(15) 0.2783(8) 0.2017(6) 0.070(4) Uani 1 1 d . . .
H24 H 0.2604 0.3331 0.2361 0.057(5) Uiso 1 1 calc R . .
C26 C 0.2531(12) 0.1246(8) 0.1215(5) 0.051(2) Uani 1 1 d . . .
H26 H 0.3147 0.0755 0.1027 0.057(5) Uiso 1 1 calc R . .
C34 C -0.0791(9) -0.0433(6) 0.2137(5) 0.046(2) Uani 1 1 d . . .
H34 H -0.0321 0.0152 0.2352 0.057(5) Uiso 1 1 calc R . .
C38 C -0.1571(10) -0.1569(6) 0.0845(6) 0.049(2) Uani 1 1 d . . .
H38 H -0.1619 -0.1750 0.0194 0.057(5) Uiso 1 1 calc R . .
C35 C -0.1427(10) -0.1024(7) 0.2767(6) 0.056(3) Uani 1 1 d . . .
H35 H -0.1386 -0.0844 0.3418 0.057(5) Uiso 1 1 calc R . .
C23 C 0.0730(14) 0.2702(7) 0.1811(6) 0.061(3) Uani 1 1 d . . .
H23 H 0.0126 0.3188 0.2019 0.057(5) Uiso 1 1 calc R . .
C32 C 0.2395(11) -0.1439(7) 0.0752(6) 0.056(3) Uani 1 1 d . . .
H32 H 0.2011 -0.1467 0.1340 0.057(5) Uiso 1 1 calc R . .
C25 C 0.3094(14) 0.2070(9) 0.1723(6) 0.073(3) Uani 1 1 d . . .
H25 H 0.4102 0.2139 0.1869 0.057(5) Uiso 1 1 calc R . .
C22 C 0.0129(12) 0.1893(7) 0.1289(6) 0.058(3) Uani 1 1 d . . .
H22 H -0.0880 0.1836 0.1138 0.057(5) Uiso 1 1 calc R . .
C37 C -0.2217(10) -0.2155(6) 0.1486(6) 0.050(2) Uani 1 1 d . . .
H37 H -0.2712 -0.2732 0.1271 0.057(5) Uiso 1 1 calc R . .
C20 C -0.0460(11) 0.0945(7) -0.1526(6) 0.055(3) Uani 1 1 d . . .
H20 H 0.0540 0.1066 -0.1468 0.057(5) Uiso 1 1 calc R . .
C36 C -0.2123(10) -0.1879(7) 0.2440(7) 0.055(3) Uani 1 1 d . . .
H36 H -0.2541 -0.2280 0.2875 0.057(5) Uiso 1 1 calc R . .
C19 C -0.1380(14) 0.1274(8) -0.2341(6) 0.070(3) Uani 1 1 d . . .
H19 H -0.0990 0.1615 -0.2830 0.057(5) Uiso 1 1 calc R . .
C29 C 0.3432(12) -0.1396(10) -0.1021(7) 0.088(4) Uani 1 1 d . . .
H29 H 0.3787 -0.1390 -0.1619 0.057(5) Uiso 1 1 calc R . .
C30 C 0.4071(13) -0.1997(9) -0.0270(7) 0.086(4) Uani 1 1 d . . .
H30 H 0.4860 -0.2398 -0.0368 0.057(5) Uiso 1 1 calc R . .
C17 C -0.3410(12) 0.0586(8) -0.1722(8) 0.068(3) Uani 1 1 d . . .
H17 H -0.4409 0.0459 -0.1789 0.057(5) Uiso 1 1 calc R . .
C31 C 0.3556(12) -0.2009(9) 0.0612(7) 0.076(3) Uani 1 1 d . . .
H31 H 0.4002 -0.2407 0.1112 0.057(5) Uiso 1 1 calc R . .
C16 C -0.2514(13) 0.0247(7) -0.0902(6) 0.061(3) Uani 1 1 d . . .
H16 H -0.2904 -0.0107 -0.0420 0.057(5) Uiso 1 1 calc R . .
C28 C 0.2267(11) -0.0812(7) -0.0862(6) 0.060(3) Uani 1 1 d . . .
H28 H 0.1810 -0.0414 -0.1359 0.057(5) Uiso 1 1 calc R . .
Cr Cr 0.16507(13) 0.13171(8) 0.48530(7) 0.0287(3) Uani 1 1 d . . .
O3 O 0.0207(6) 0.2101(4) 0.5468(3) 0.0366(15) Uani 1 1 d . . .
O8 O -0.2271(6) 0.1654(4) 0.3383(4) 0.0536(17) Uani 1 1 d . . .
O7 O -0.2247(8) 0.2241(5) 0.5311(4) 0.0573(19) Uani 1 1 d . . .
C3 C -0.1100(12) 0.2038(6) 0.4983(6) 0.044(3) Uani 1 1 d . . .
C4 C -0.1124(11) 0.1654(6) 0.3931(5) 0.035(2) Uani 1 1 d . . .
O1 O 0.3006(5) 0.1273(4) 0.6048(3) 0.0331(11) Uani 1 1 d . . .
O2 O 0.0846(5) 0.0128(4) 0.5381(3) 0.0355(12) Uani 1 1 d . . .
O4 O 0.0124(6) 0.1358(4) 0.3725(3) 0.0355(13) Uani 1 1 d . . .
N2 N 0.2965(8) 0.0477(5) 0.4084(4) 0.0304(16) Uani 1 1 d . . .
N1 N 0.2751(9) 0.2570(5) 0.4431(4) 0.0312(17) Uani 1 1 d . . .
C8 C 0.4917(10) 0.3421(6) 0.4169(6) 0.042(2) Uani 1 1 d . . .
H8 H 0.5901 0.3395 0.4084 0.057(5) Uiso 1 1 calc R . .
C14 C 0.2472(10) -0.0428(6) 0.3813(5) 0.040(2) Uani 1 1 d . . .
H14 H 0.1543 -0.0612 0.3940 0.057(5) Uiso 1 1 calc R . .
C6 C 0.2764(12) 0.4339(6) 0.4338(5) 0.042(2) Uani 1 1 d . . .
H6 H 0.2260 0.4936 0.4347 0.057(5) Uiso 1 1 calc R . .
O5 O 0.3102(7) 0.0637(5) 0.7540(4) 0.0594(17) Uani 1 1 d . . .
C1 C 0.2599(9) 0.0652(6) 0.6684(5) 0.0343(19) Uani 1 1 d . . .
C10 C 0.4277(10) 0.0745(6) 0.3885(5) 0.034(2) Uani 1 1 d . . .
O6 O 0.1051(8) -0.0754(5) 0.6739(4) 0.072(2) Uani 1 1 d . . .
C2 C 0.1398(8) -0.0073(7) 0.6267(5) 0.0395(19) Uani 1 1 d . . .
C11 C 0.5142(10) 0.0109(8) 0.3405(6) 0.053(2) Uani 1 1 d . . .
H11 H 0.6054 0.0310 0.3260 0.057(5) Uiso 1 1 calc R . .
C9 C 0.4159(11) 0.2550(6) 0.4260(5) 0.034(2) Uani 1 1 d . . .
N3 N 0.4855(8) 0.1665(4) 0.4149(5) 0.0386(17) Uani 1 1 d . . .
H3 H 0.5793 0.1687 0.4262 0.057(5) Uiso 1 1 calc R . .
C13 C 0.3268(11) -0.1091(6) 0.3360(5) 0.046(2) Uani 1 1 d . . .
H13 H 0.2897 -0.1719 0.3195 0.057(5) Uiso 1 1 calc R . .
C12 C 0.4614(12) -0.0823(7) 0.3151(7) 0.057(3) Uani 1 1 d . . .
H12 H 0.5173 -0.1265 0.2839 0.057(5) Uiso 1 1 calc R . .
C5 C 0.2101(10) 0.3471(6) 0.4453(6) 0.038(2) Uani 1 1 d . . .
H5 H 0.1124 0.3486 0.4555 0.057(5) Uiso 1 1 calc R . .
C7 C 0.4245(12) 0.4317(6) 0.4203(5) 0.044(2) Uani 1 1 d . . .
H7 H 0.4757 0.4903 0.4138 0.057(5) 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
As C33 1.898(7) . ?
As C27 1.907(9) . ?
As C15 1.930(8) . ?
As C21 1.942(7) . ?
C27 C28 1.359(11) . ?
C27 C32 1.379(11) . ?
C15 C20 1.349(11) . ?
C15 C16 1.377(13) . ?
C21 C26 1.370(12) . ?
C21 C22 1.388(12) . ?
C33 C38 1.366(11) . ?
C33 C34 1.385(10) . ?
C18 C17 1.359(14) . ?
C18 C19 1.350(15) . ?
C24 C23 1.353(14) . ?
C24 C25 1.362(15) . ?
C26 C25 1.380(14) . ?
C34 C35 1.369(11) . ?
C38 C37 1.381(11) . ?
C35 C36 1.368(12) . ?
C23 C22 1.384(13) . ?
C32 C31 1.352(12) . ?
C37 C36 1.366(12) . ?
C20 C19 1.395(12) . ?
C29 C28 1.373(13) . ?
C29 C30 1.389(14) . ?
C30 C31 1.368(13) . ?
C17 C16 1.393(13) . ?
Cr O1 1.944(4) . ?
Cr O2 1.948(5) . ?
Cr O4 1.966(5) . ?
Cr O3 1.977(5) . ?
Cr N2 2.054(6) . ?
Cr N1 2.092(7) . ?
O3 C3 1.305(11) . ?
O8 C4 1.221(9) . ?
O7 C3 1.233(10) . ?
C3 C4 1.546(11) . ?
C4 O4 1.286(9) . ?
O1 C1 1.305(8) . ?
O2 C2 1.296(8) . ?
N2 C10 1.326(10) . ?
N2 C14 1.338(9) . ?
N1 C9 1.350(10) . ?
N1 C5 1.356(10) . ?
C8 C7 1.361(12) . ?
C8 C9 1.380(11) . ?
C14 C13 1.361(11) . ?
C6 C5 1.339(11) . ?
C6 C7 1.403(12) . ?
O5 C1 1.217(8) . ?
C1 C2 1.533(11) . ?
C10 N3 1.380(10) . ?
C10 C11 1.397(11) . ?
O6 C2 1.194(10) . ?
C11 C12 1.376(14) . ?
C9 N3 1.372(10) . ?
C13 C12 1.359(12) . ?
