#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050480.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_7050480
loop_
_publ_author_name
'Cameron Jones'
'Stephen Bruce'
'David E. Hibbs'
'Jon Steed'
'Ryan C. Thomas'
'Thomas C. WIlliams'
_publ_section_title
;
The synthesis and structural characterisation of
2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              466
_journal_page_last               474
_journal_paper_doi               10.1039/b210043f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C46 H40 As3 O7 P'
_chemical_formula_weight         960.51
_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                97.50(3)
_cell_angle_beta                 111.62(3)
_cell_angle_gamma                117.04(3)
_cell_formula_units_Z            2
_cell_length_a                   13.075(3)
_cell_length_b                   14.159(3)
_cell_length_c                   15.026(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2149.0(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.484
_cod_database_code               7050480
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
As1 As 0.45371(2) 0.844280(18) 0.265822(16) 0.02038(6) Uani 1 1 d . . .
As2 As 0.57532(2) 0.761782(18) 0.484122(16) 0.01922(6) Uani 1 1 d . . .
As3 As 0.41309(2) 0.560188(18) 0.222561(16) 0.02174(6) Uani 1 1 d . . .
P1 P 0.40440(5) 0.69289(5) 0.32089(4) 0.01955(12) Uani 1 1 d . . .
O1 O 0.27404(17) 0.71569(15) 0.05291(12) 0.0337(4) Uani 1 1 d . . .
O2 O 0.56582(16) 0.75921(13) 0.17269(12) 0.0280(4) Uani 1 1 d . . .
O3 O 0.58649(16) 0.95541(13) 0.57937(13) 0.0344(4) Uani 1 1 d . . .
O4 O 0.71480(15) 0.92910(13) 0.41477(11) 0.0272(3) Uani 1 1 d . . .
O5 O 0.68528(15) 0.68696(13) 0.37271(12) 0.0273(3) Uani 1 1 d . . .
O6 O 0.46554(17) 0.44860(15) 0.36004(14) 0.0364(4) Uani 1 1 d . . .
O7 O 0.81793(17) 0.83447(15) 0.87967(13) 0.0366(4) Uani 1 1 d . . .
C1 C 0.2797(2) 0.74925(18) 0.13405(16) 0.0238(5) Uani 1 1 d . . .
C2 C 0.5505(2) 0.83647(19) 0.18947(16) 0.0227(5) Uani 1 1 d . . .
C3 C 0.1607(2) 0.72371(18) 0.14250(16) 0.0227(5) Uani 1 1 d . . .
C4 C 0.1694(2) 0.7852(2) 0.22808(18) 0.0304(5) Uani 1 1 d . . .
H4 H 0.2510 0.8433 0.2823 0.037 Uiso 1 1 calc R . .
C5 C 0.0559(3) 0.7596(2) 0.2323(2) 0.0391(6) Uani 1 1 d . . .
H5 H 0.0615 0.8017 0.2889 0.047 Uiso 1 1 calc R . .
C6 C -0.0653(3) 0.6722(2) 0.1531(2) 0.0407(6) Uani 1 1 d . . .
H6 H -0.1410 0.6552 0.1566 0.049 Uiso 1 1 calc R . .
C7 C -0.0743(3) 0.6096(2) 0.0684(2) 0.0378(6) Uani 1 1 d . . .
H7 H -0.1560 0.5497 0.0156 0.045 Uiso 1 1 calc R . .
C8 C 0.0374(2) 0.6361(2) 0.06225(18) 0.0298(5) Uani 1 1 d . . .
H8 H 0.0308 0.5954 0.0044 0.036 Uiso 1 1 calc R . .
C9 C 0.5975(2) 0.93285(19) 0.15305(16) 0.0238(5) Uani 1 1 d . . .
C10 C 0.6198(2) 1.0366(2) 0.20080(18) 0.0304(5) Uani 1 1 d . . .
H10 H 0.6060 1.0467 0.2568 0.037 Uiso 1 1 calc R . .
C11 C 0.6626(3) 1.1247(2) 0.1652(2) 0.0370(6) Uani 1 1 d . . .
H11 H 0.6782 1.1942 0.1975 0.044 Uiso 1 1 calc R . .
C12 C 0.6820(2) 1.1093(2) 0.0816(2) 0.0371(6) Uani 1 1 d . . .
H12 H 0.7105 1.1685 0.0576 0.045 Uiso 1 1 calc R . .
C13 C 0.6593(2) 1.0067(2) 0.0334(2) 0.0366(6) Uani 1 1 d . . .
H13 H 0.6723 0.9969 -0.0231 0.044 Uiso 1 1 calc R . .
C14 C 0.6170(2) 0.9179(2) 0.06858(18) 0.0286(5) Uani 1 1 d . . .
H14 H 0.6017 0.8487 0.0359 0.034 Uiso 1 1 calc R . .
C15 C 0.5154(2) 0.85303(18) 0.54000(16) 0.0216(4) Uani 1 1 d . . .
C16 C 0.7275(2) 0.90103(18) 0.48863(16) 0.0209(4) Uani 1 1 d . . .
C17 C 0.3824(2) 0.78744(18) 0.53033(15) 0.0218(4) Uani 1 1 d . . .
C18 C 0.3158(2) 0.8420(2) 0.52866(18) 0.0303(5) Uani 1 1 d . . .
H18 H 0.3553 0.9179 0.5347 0.036 Uiso 1 1 calc R . .
C19 C 0.1913(3) 0.7831(2) 0.5180(2) 0.0388(6) Uani 1 1 d . . .
H19 H 0.1473 0.8195 0.5173 0.047 Uiso 1 1 calc R . .
C20 C 0.1324(3) 0.6704(2) 0.5086(2) 0.0411(6) Uani 1 1 d . . .
H20 H 0.0483 0.6308 0.5009 0.049 Uiso 1 1 calc R . .
C21 C 0.1978(3) 0.6163(2) 0.5105(2) 0.0418(7) Uani 1 1 d . . .
H21 H 0.1579 0.5405 0.5047 0.050 Uiso 1 1 calc R . .
C22 C 0.3220(2) 0.6740(2) 0.52098(18) 0.0308(5) Uani 1 1 d . . .
H22 H 0.3653 0.6369 0.5218 0.037 Uiso 1 1 calc R . .
C23 C 0.8542(2) 0.96191(18) 0.58519(16) 0.0223(4) Uani 1 1 d . . .
C24 C 0.8655(2) 0.9359(2) 0.67318(18) 0.0309(5) Uani 1 1 d . . .
H24 H 0.7917 0.8788 0.6724 0.037 Uiso 1 1 calc R . .
C25 C 0.9857(3) 0.9946(2) 0.76179(19) 0.0385(6) Uani 1 1 d . . .
H25 H 0.9924 0.9777 0.8207 0.046 Uiso 1 1 calc R . .
C26 C 1.0958(3) 1.0784(2) 0.7626(2) 0.0376(6) Uani 1 1 d . . .
H26 H 1.1767 1.1175 0.8220 0.045 Uiso 1 1 calc R . .
C27 C 1.0863(2) 1.1044(2) 0.67548(19) 0.0344(6) Uani 1 1 d . . .
H27 H 1.1609 1.1605 0.6764 0.041 Uiso 1 1 calc R . .
C28 C 0.9667(2) 1.0474(2) 0.58732(18) 0.0270(5) Uani 1 1 d . . .
H28 H 0.9606 1.0656 0.5291 0.032 Uiso 1 1 calc R . .
C29 C 0.6043(2) 0.60949(18) 0.29106(16) 0.0218(4) Uani 1 1 d . . .
C30 C 0.3815(2) 0.46392(18) 0.31080(17) 0.0249(5) Uani 1 1 d . . .
C31 C 0.6364(2) 0.54014(19) 0.23735(17) 0.0253(5) Uani 1 1 d . . .
C32 C 0.5635(2) 0.4820(2) 0.13148(18) 0.0299(5) Uani 1 1 d . . .
H32 H 0.4925 0.4860 0.0924 0.036 Uiso 1 1 calc R . .
C33 C 0.5968(3) 0.4181(2) 0.0842(2) 0.0370(6) Uani 1 1 d . . .
H33 H 0.5494 0.3810 0.0134 0.044 Uiso 1 1 calc R . .
C34 C 0.6995(3) 0.4097(2) 0.1419(2) 0.0440(7) Uani 1 1 d . . .
H34 H 0.7207 0.3659 0.1102 0.053 Uiso 1 1 calc R . .
C35 C 0.7711(3) 0.4657(3) 0.2466(2) 0.0552(9) Uani 1 1 d . . .
H35 H 0.8405 0.4595 0.2855 0.066 Uiso 1 1 calc R . .
C36 C 0.7401(3) 0.5314(3) 0.2943(2) 0.0437(7) Uani 1 1 d . . .
H36 H 0.7893 0.5697 0.3650 0.052 Uiso 1 1 calc R . .
C37 C 0.2540(2) 0.41408(18) 0.31212(17) 0.0262(5) Uani 1 1 d . . .
C38 C 0.1465(2) 0.4078(2) 0.23835(19) 0.0343(6) Uani 1 1 d . . .
H38 H 0.1537 0.4378 0.1879 0.041 Uiso 1 1 calc R . .
C39 C 0.0282(3) 0.3566(2) 0.2398(2) 0.0451(7) Uani 1 1 d . . .
H39 H -0.0440 0.3521 0.1902 0.054 Uiso 1 1 calc R . .
C40 C 0.0182(3) 0.3125(2) 0.3150(2) 0.0456(7) Uani 1 1 d . . .
H40 H -0.0615 0.2769 0.3152 0.055 Uiso 1 1 calc R . .
C41 C 0.1255(3) 0.3206(2) 0.3900(2) 0.0405(6) Uani 1 1 d . . .
H41 H 0.1183 0.2918 0.4410 0.049 Uiso 1 1 calc R . .
C42 C 0.2435(3) 0.3716(2) 0.3892(2) 0.0320(5) Uani 1 1 d . . .
H42 H 0.3160 0.3776 0.4400 0.038 Uiso 1 1 calc R . .
C43 C 0.6152(3) 0.8161(3) 0.7815(2) 0.0593(9) Uani 1 1 d . . .
H43A H 0.6627 0.8963 0.7955 0.089 Uiso 1 1 calc R . .
H43B H 0.5306 0.7911 0.7758 0.089 Uiso 1 1 calc R . .
H43C H 0.6042 0.7766 0.7184 0.089 Uiso 1 1 calc R . .
C44 C 0.6898(3) 0.7914(3) 0.8668(2) 0.0464(7) Uani 1 1 d . . .
H44A H 0.6956 0.8266 0.9299 0.056 Uiso 1 1 calc R . .
H44B H 0.6445 0.7100 0.8514 0.056 Uiso 1 1 calc R . .
C45 C 0.8916(3) 0.8095(2) 0.9578(2) 0.0433(7) Uani 1 1 d . . .
H45A H 0.8527 0.7281 0.9370 0.052 Uiso 1 1 calc R . .
H45B H 0.8904 0.8348 1.0204 0.052 Uiso 1 1 calc R . .
C46 C 1.0301(3) 0.8687(3) 0.9767(2) 0.0529(8) Uani 1 1 d . . .
H46A H 1.0307 0.8440 0.9143 0.079 Uiso 1 1 calc R . .
H46B H 1.0796 0.8507 1.0285 0.079 Uiso 1 1 calc R . .
H46C H 1.0689 0.9494 0.9993 0.079 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
As1 C2 2.023(2) . ?
As1 C1 2.027(3) . ?
As1 P1 2.3010(9) . ?
As2 C15 2.027(2) . ?
As2 C16 2.037(2) . ?
As2 P1 2.3057(15) . ?
As3 C29 2.031(2) . ?
As3 C30 2.037(2) . ?
As3 P1 2.3063(9) . ?
O1 C1 1.211(3) . ?
O2 C2 1.210(3) . ?
O3 C15 1.209(3) . ?
O4 C16 1.207(3) . ?
O5 C29 1.210(3) . ?
O6 C30 1.209(3) . ?
O7 C45 1.419(3) . ?
O7 C44 1.420(3) . ?
C1 C3 1.489(3) . ?
C2 C9 1.490(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.379(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.377(3) . ?
C9 C14 1.392(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.379(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.386(3) . ?
C15 C17 1.489(3) . ?
C16 C23 1.482(3) . ?
C17 C22 1.389(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.379(4) . ?
C23 C24 1.392(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.384(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.382(4) . ?
C27 C28 1.378(3) . ?
C29 C31 1.487(3) . ?
C30 C37 1.495(3) . ?
C31 C36 1.382(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.372(4) . ?
C34 C35 1.376(4) . ?
C35 C36 1.389(4) . ?
C37 C38 1.387(3) . ?
C37 C42 1.394(3) . ?
C38 C39 1.388(4) . ?
C39 C40 1.380(4) . ?
C40 C41 1.380(4) . ?
C41 C42 1.380(4) . ?
C43 C44 1.491(4) . ?
C45 C46 1.498(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142083
2 PubChem 85844858
