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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/04/7050482.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_7050482
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            'C32 H30 As2 Mg O6'
_chemical_formula_weight         684.71
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.137(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4986(6)
_cell_length_b                   22.694(2)
_cell_length_c                   16.2467(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3024.7(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.504
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7050482
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'
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 0.72548(10) 0.19648(6) 0.10157(7) 0.0645(4) Uani 1 1 d . . .
Mg1 Mg 0.3543(3) 0.12486(17) -0.05929(18) 0.0446(8) Uani 1 1 d . . .
O1 O 0.3984(6) 0.2061(3) -0.0061(4) 0.0514(18) Uani 1 1 d . . .
C1 C 0.5275(9) 0.2318(5) 0.0320(5) 0.049(3) Uani 1 1 d . . .
As2 As 0.56453(9) 0.05352(6) -0.22001(6) 0.0641(4) Uani 1 1 d . . .
O2 O 0.5426(6) 0.0945(3) 0.0330(3) 0.0478(16) Uani 1 1 d . . .
C2 C 0.5347(9) 0.2969(5) 0.0241(6) 0.057(3) Uani 1 1 d . . .
O3 O 0.4505(6) 0.1552(3) -0.1510(3) 0.0503(17) Uani 1 1 d . . .
C3 C 0.4206(13) 0.3244(6) -0.0431(7) 0.061(3) Uani 1 1 d . . .
H3 H 0.3400 0.3013 -0.0810 0.074 Uiso 1 1 calc R . .
O4 O 0.3454(6) 0.0436(3) -0.1124(4) 0.0495(17) Uani 1 1 d . . .
C4 C 0.4237(13) 0.3833(7) -0.0546(7) 0.070(4) Uani 1 1 d . . .
H4 H 0.3462 0.4009 -0.1011 0.084 Uiso 1 1 calc R . .
O5 O 0.1190(6) 0.1526(3) -0.1311(4) 0.0556(18) Uani 1 1 d . . .
C5 C 0.5389(15) 0.4191(6) 0.0007(7) 0.079(4) Uani 1 1 d . . .
H5 H 0.5409 0.4604 -0.0085 0.095 Uiso 1 1 calc R . .
O6 O 0.1908(7) 0.0973(3) 0.0126(4) 0.0579(19) Uani 1 1 d . . .
C6 C 0.6514(14) 0.3929(6) 0.0699(7) 0.071(4) Uani 1 1 d . . .
H6 H 0.7283 0.4163 0.1095 0.086 Uiso 1 1 calc R . .
C7 C 0.6484(11) 0.3334(6) 0.0794(6) 0.060(3) Uani 1 1 d . . .
H7 H 0.7267 0.3157 0.1254 0.072 Uiso 1 1 calc R . .
C8 C 0.6649(9) 0.1151(5) 0.0855(5) 0.042(2) Uani 1 1 d . . .
C9 C 0.7800(10) 0.0719(5) 0.1380(5) 0.048(3) Uani 1 1 d . . .
C10 C 0.7764(11) 0.0139(5) 0.1112(5) 0.050(3) Uani 1 1 d . . .
H10 H 0.6989 0.0021 0.0605 0.060 Uiso 1 1 calc R . .
C11 C 0.8844(11) -0.0269(5) 0.1577(6) 0.059(3) Uani 1 1 d . . .
H11 H 0.8803 -0.0668 0.1395 0.070 Uiso 1 1 calc R . .
C12 C 0.9981(11) -0.0093(6) 0.2305(6) 0.064(3) Uani 1 1 d . . .
H12 H 1.0751 -0.0372 0.2608 0.077 Uiso 1 1 calc R . .
C13 C 1.0031(10) 0.0468(7) 0.2602(6) 0.072(4) Uani 1 1 d . . .
H13 H 1.0798 0.0578 0.3117 0.087 Uiso 1 1 calc R . .
C14 C 0.8941(10) 0.0880(6) 0.2140(6) 0.066(3) Uani 1 1 d . . .
H14 H 0.8969 0.1275 0.2339 0.079 Uiso 1 1 calc R . .
C15 C 0.5212(9) 0.1345(5) -0.2031(5) 0.046(2) Uani 1 1 d . . .
C16 C 0.5828(9) 0.1780(5) -0.2560(5) 0.044(2) Uani 1 1 d . . .
C17 C 0.6059(10) 0.2358(5) -0.2309(5) 0.050(3) Uani 1 1 d . . .
H17 H 0.5792 0.2477 -0.1802 0.060 Uiso 1 1 calc R . .
C18 C 0.6663(10) 0.2769(5) -0.2764(6) 0.055(2) Uani 1 1 d . . .
H18 H 0.6787 0.3168 -0.2583 0.066 Uiso 1 1 calc R . .
C19 C 0.7089(10) 0.2593(6) -0.3491(6) 0.059(3) Uani 1 1 d . . .
H19 H 0.7568 0.2870 -0.3791 0.070 Uiso 1 1 calc R . .
C20 C 0.6836(11) 0.2032(6) -0.3784(6) 0.064(3) Uani 1 1 d . . .
H20 H 0.7090 0.1921 -0.4298 0.077 Uiso 1 1 calc R . .
C21 C 0.6200(9) 0.1623(6) -0.3324(6) 0.060(3) Uani 1 1 d . . .
H21 H 0.6014 0.1230 -0.3528 0.072 Uiso 1 1 calc R . .
C22 C 0.4371(9) 0.0181(5) -0.1508(5) 0.050(3) Uani 1 1 d . . .
C23 C 0.4502(9) -0.0469(5) -0.1425(5) 0.052(3) Uani 1 1 d . . .
C24 C 0.4046(12) -0.0743(6) -0.0753(7) 0.061(3) Uani 1 1 d . . .
H24 H 0.3629 -0.0511 -0.0371 0.073 Uiso 1 1 calc R . .
C25 C 0.4193(13) -0.1350(6) -0.0633(7) 0.066(3) Uani 1 1 d . . .
H25 H 0.3884 -0.1530 -0.0171 0.079 Uiso 1 1 calc R . .
C26 C 0.4787(15) -0.1688(6) -0.1189(7) 0.077(3) Uani 1 1 d . . .
H26 H 0.4905 -0.2102 -0.1104 0.093 Uiso 1 1 calc R . .
C27 C 0.5215(14) -0.1427(6) -0.1874(8) 0.074(4) Uani 1 1 d . . .
H27 H 0.5577 -0.1663 -0.2272 0.089 Uiso 1 1 calc R . .
C28 C 0.5114(11) -0.0830(5) -0.1975(6) 0.059(3) Uani 1 1 d . . .
H28 H 0.5466 -0.0654 -0.2426 0.071 Uiso 1 1 calc R . .
C29 C 0.0815(14) 0.1824(6) -0.2105(8) 0.068(3) Uani 1 1 d . . .
H29A H 0.0426 0.1540 -0.2568 0.102 Uiso 1 1 calc R . .
H29B H 0.1796 0.2021 -0.2179 0.102 Uiso 1 1 calc R . .
H29C H -0.0035 0.2119 -0.2118 0.102 Uiso 1 1 calc R . .
C30 C -0.0111(12) 0.1379(7) -0.1008(9) 0.089(4) Uani 1 1 d . . .
H30A H -0.0804 0.1098 -0.1409 0.107 Uiso 1 1 calc R . .
H30B H -0.0767 0.1738 -0.0997 0.107 Uiso 1 1 calc R . .
C31 C 0.0308(12) 0.1122(7) -0.0170(9) 0.091(4) Uani 1 1 d . . .
H31A H 0.0025 0.1404 0.0233 0.109 Uiso 1 1 calc R . .
H31B H -0.0363 0.0764 -0.0180 0.109 Uiso 1 1 calc R . .
C32 C 0.2355(15) 0.0666(5) 0.0920(8) 0.068(3) Uani 1 1 d . . .
H32A H 0.2234 0.0930 0.1377 0.102 Uiso 1 1 calc R . .
H32B H 0.3492 0.0537 0.1034 0.102 Uiso 1 1 calc R . .
H32C H 0.1646 0.0322 0.0894 0.102 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 C8 1.916(10) . ?
As1 C1 1.938(9) . ?
Mg1 O3 2.000(6) . ?
Mg1 O2 2.007(6) . ?
Mg1 O4 2.028(7) . ?
Mg1 O1 2.029(7) . ?
Mg1 O6 2.129(6) . ?
Mg1 O5 2.131(6) . ?
O1 C1 1.253(9) . ?
C1 C2 1.486(15) . ?
As2 C15 1.908(10) . ?
As2 C22 1.928(9) . ?
O2 C8 1.251(10) . ?
C2 C7 1.405(13) . ?
C2 C3 1.404(16) . ?
O3 C15 1.250(9) . ?
C3 C4 1.351(19) . ?
O4 C22 1.261(9) . ?
C4 C5 1.403(17) . ?
O5 C30 1.364(12) . ?
O5 C29 1.418(14) . ?
C5 C6 1.404(18) . ?
O6 C31 1.362(12) . ?
O6 C32 1.427(14) . ?
C6 C7 1.361(17) . ?
C8 C9 1.486(13) . ?
C9 C10 1.385(15) . ?
C9 C14 1.404(13) . ?
C10 C11 1.381(14) . ?
C11 C12 1.376(14) . ?
C12 C13 1.360(17) . ?
C13 C14 1.390(16) . ?
C15 C16 1.492(13) . ?
C16 C17 1.372(15) . ?
C16 C21 1.405(12) . ?
C17 C18 1.370(14) . ?
C18 C19 1.382(14) . ?
C19 C20 1.356(16) . ?
C20 C21 1.387(15) . ?
C22 C23 1.482(15) . ?
C23 C24 1.396(16) . ?
C23 C28 1.408(13) . ?
C24 C25 1.393(18) . ?
C25 C26 1.377(15) . ?
C26 C27 1.392(17) . ?
C27 C28 1.363(17) . ?
C30 C31 1.438(16) . ?
