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#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050950.cif $
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#
# 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_7050950
loop_
_publ_author_name
'Jones, Cameron'
'Junk, Peter'
'Richards, Anne F.'
'Waugh, M.'
_publ_section_title
;
The interaction of phosphavinyl Grignard reagents with group 15 halides:
synthesis and structural characterization of novel heterocyclic and
heterocage compounds
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1209
_journal_page_last               1215
_journal_paper_doi               10.1039/b204663f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C22 H40 Cl4 P2 Sb2'
_chemical_formula_weight         751.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.367(2)
_cell_length_b                   27.930(6)
_cell_length_c                   10.889(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2864.2(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.743
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sb1 Sb 0.45428(5) 0.087396(16) 0.88791(4) 0.03232(14) Uani 1 1 d . . .
Sb2 Sb 0.43730(5) 0.040346(15) 0.60647(5) 0.03279(14) Uani 1 1 d . . .
Cl1 Cl 0.69625(18) 0.12892(8) 0.59719(17) 0.0475(5) Uani 1 1 d . . .
Cl2 Cl 0.4420(2) 0.16907(7) 0.96356(18) 0.0455(4) Uani 1 1 d . . .
Cl3 Cl 0.4326(2) -0.02349(6) 0.7526(2) 0.0505(5) Uani 1 1 d . . .
Cl4 Cl 0.23663(19) 0.00256(7) 0.4147(2) 0.0519(5) Uani 1 1 d . . .
P1 P 0.61218(17) 0.14099(6) 0.73653(16) 0.0272(4) Uani 1 1 d . . .
P2 P 0.38107(17) 0.15529(6) 0.63184(16) 0.0261(4) Uani 1 1 d . . .
C1 C 0.6326(7) 0.0925(2) 0.8396(6) 0.0305(14) Uani 1 1 d . . .
C2 C 0.3216(7) 0.0954(2) 0.6673(6) 0.0292(14) Uani 1 1 d . . .
C3 C 0.7768(7) 0.0735(2) 0.9487(6) 0.0303(14) Uani 1 1 d . . .
C4 C 0.7627(8) 0.0198(3) 0.9712(8) 0.054(2) Uani 1 1 d . . .
H4A H 0.8494 0.0084 1.0417 0.081 Uiso 1 1 calc R . .
H4B H 0.7444 0.0027 0.8892 0.081 Uiso 1 1 calc R . .
H4C H 0.6857 0.0148 0.9969 0.081 Uiso 1 1 calc R . .
C5 C 0.8173(8) 0.0993(3) 1.0824(7) 0.054(2) Uani 1 1 d . . .
H5A H 0.9077 0.0878 1.1465 0.081 Uiso 1 1 calc R . .
H5B H 0.7466 0.0933 1.1159 0.081 Uiso 1 1 calc R . .
H5C H 0.8231 0.1331 1.0693 0.081 Uiso 1 1 calc R . .
C6 C 0.8959(8) 0.0779(3) 0.9009(8) 0.0467(19) Uani 1 1 d . . .
H6A H 0.9106 0.1110 0.8870 0.070 Uiso 1 1 calc R . .
H6B H 0.8699 0.0607 0.8176 0.070 Uiso 1 1 calc R . .
H6C H 0.9819 0.0647 0.9682 0.070 Uiso 1 1 calc R . .
C7 C 0.6930(8) 0.1997(3) 0.8070(8) 0.052(2) Uani 1 1 d U . .
H7 H 0.6669 0.2048 0.8828 0.063 Uiso 1 1 calc R . .
C8 C 0.6211(10) 0.2414(3) 0.7105(9) 0.069(3) Uani 1 1 d U . .
H8A H 0.5188 0.2384 0.6768 0.082 Uiso 1 1 calc R . .
H8B H 0.6458 0.2402 0.6339 0.082 Uiso 1 1 calc R . .
C9 C 0.6708(11) 0.2909(4) 0.7868(11) 0.081(3) Uani 1 1 d U . .
H9A H 0.6300 0.3171 0.7237 0.097 Uiso 1 1 calc R . .
H9B H 0.6375 0.2935 0.8576 0.097 Uiso 1 1 calc R . .
C10 C 0.8190(10) 0.2941(3) 0.8432(10) 0.069(3) Uani 1 1 d U . .
H10A H 0.8476 0.3242 0.8918 0.083 Uiso 1 1 calc R . .
H10B H 0.8505 0.2945 0.7709 0.083 Uiso 1 1 calc R . .
C11 C 0.8919(11) 0.2536(3) 0.9384(10) 0.079(3) Uani 1 1 d U . .
H11A H 0.8683 0.2550 1.0157 0.095 Uiso 1 1 calc R . .
H11B H 0.9940 0.2572 0.9711 0.095 Uiso 1 1 calc R . .
C12 C 0.8465(10) 0.2047(3) 0.8676(10) 0.070(3) Uani 1 1 d U . .
H12A H 0.8814 0.2016 0.7980 0.084 Uiso 1 1 calc R . .
H12B H 0.8884 0.1792 0.9329 0.084 Uiso 1 1 calc R . .
C13 C 0.1588(7) 0.0922(2) 0.6343(7) 0.0377(16) Uani 1 1 d . . .
C14 C 0.0645(7) 0.0996(3) 0.4849(8) 0.0439(18) Uani 1 1 d . . .
H14A H 0.0884 0.0765 0.4325 0.066 Uiso 1 1 calc R . .
H14B H 0.0788 0.1313 0.4588 0.066 Uiso 1 1 calc R . .
H14C H -0.0331 0.0957 0.4692 0.066 Uiso 1 1 calc R . .
C15 C 0.1175(8) 0.1309(3) 0.7125(9) 0.053(2) Uani 1 1 d . . .
H15A H 0.1461 0.1618 0.6941 0.080 Uiso 1 1 calc R . .
H15B H 0.1641 0.1245 0.8077 0.080 Uiso 1 1 calc R . .
H15C H 0.0165 0.1306 0.6843 0.080 Uiso 1 1 calc R . .
C16 C 0.1256(7) 0.0432(3) 0.6778(8) 0.0446(18) Uani 1 1 d . . .
H16A H 0.0287 0.0427 0.6666 0.067 Uiso 1 1 calc R . .
H16B H 0.1875 0.0377 0.7711 0.067 Uiso 1 1 calc R . .
H16C H 0.1398 0.0187 0.6231 0.067 Uiso 1 1 calc R . .
C17 C 0.3601(7) 0.1648(2) 0.4536(6) 0.0294(14) Uani 1 1 d . . .
H17 H 0.4507 0.1783 0.4621 0.035 Uiso 1 1 calc R . .
C18 C 0.3312(7) 0.1225(2) 0.3570(6) 0.0334(15) Uani 1 1 d . . .
H18A H 0.4091 0.0999 0.3942 0.040 Uiso 1 1 calc R . .
H18B H 0.2455 0.1063 0.3495 0.040 Uiso 1 1 calc R . .
C19 C 0.3140(9) 0.1376(3) 0.2164(7) 0.0491(19) Uani 1 1 d . . .
H19A H 0.4048 0.1487 0.2215 0.059 Uiso 1 1 calc R . .
H19B H 0.2859 0.1100 0.1568 0.059 Uiso 1 1 calc R . .
C20 C 0.2044(8) 0.1770(3) 0.1569(7) 0.0484(19) Uani 1 1 d . . .
H20A H 0.2034 0.1873 0.0714 0.058 Uiso 1 1 calc R . .
H20B H 0.1111 0.1645 0.1394 0.058 Uiso 1 1 calc R . .
C21 C 0.2362(8) 0.2194(3) 0.2514(7) 0.0473(19) Uani 1 1 d . . .
H21A H 0.1611 0.2429 0.2126 0.057 Uiso 1 1 calc R . .
H21B H 0.3242 0.2342 0.2598 0.057 Uiso 1 1 calc R . .
C22 C 0.2493(8) 0.2056(2) 0.3914(7) 0.0380(16) Uani 1 1 d . . .
H22A H 0.1576 0.1950 0.3851 0.046 Uiso 1 1 calc R . .
H22B H 0.2778 0.2333 0.4502 0.046 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
Sb1 C1 2.128(6) . ?
Sb1 C2 2.225(6) . ?
Sb1 Cl2 2.4467(19) . ?
Sb2 C2 2.215(6) . ?
Sb2 Cl3 2.4041(19) . ?
Sb2 Cl4 2.484(2) . ?
Cl1 P1 2.069(2) . ?
P1 C1 1.714(6) . ?
P1 C7 1.855(7) . ?
P1 P2 2.217(2) . ?
P2 C2 1.878(6) . ?
P2 C17 1.879(6) . ?
C1 C3 1.562(9) . ?
C2 C13 1.574(9) . ?
C3 C5 1.518(10) . ?
C3 C6 1.532(10) . ?
C3 C4 1.537(9) . ?
C7 C12 1.452(11) . ?
C7 C8 1.536(11) . ?
C8 C9 1.585(13) . ?
C9 C10 1.399(13) . ?
C10 C11 1.506(12) . ?
C11 C12 1.544(13) . ?
C13 C14 1.521(10) . ?
C13 C16 1.532(9) . ?
C13 C15 1.545(10) . ?
C17 C18 1.527(9) . ?
C17 C22 1.556(9) . ?
C18 C19 1.525(9) . ?
C19 C20 1.518(11) . ?
C20 C21 1.513(10) . ?
C21 C22 1.524(10) . ?
