#------------------------------------------------------------------------------
#$Date: 2018-08-20 03:15:42 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061100.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_4061100
loop_
_publ_author_name
'Tsang, Chi-Wing'
'Rohrick, Crystal A.'
'Saini, Tejindra S.'
'Patrick, Brian O.'
'Gates, Derek P.'
_publ_section_title
;
 Destiny of Transient Phosphenium Ions Generated from the Addition of
 Electrophiles to Phosphaalkenes: Intramolecular C--H Activation,
 Donor--Acceptor Formation, and Linear Oligomerization
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5913
_journal_page_last               5923
_journal_paper_doi               10.1021/om0495022
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C19 H31 Cl3 Ga P'
_chemical_formula_weight         466.48
_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                94.935(4)
_cell_angle_beta                 112.222(3)
_cell_angle_gamma                94.093(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0454(6)
_cell_length_b                   11.0240(7)
_cell_length_c                   11.1410(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1130.64(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.370
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4061100
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
Ga1 Ga 0.99744(3) 0.59971(3) 0.19759(3) 0.02019(10) Uani 1 1 d . A 1
Cl1 Cl 0.99355(10) 0.69763(7) 0.37700(7) 0.03698(19) Uani 1 1 d . A 1
Cl2 Cl 0.92080(10) 0.71658(8) 0.04360(8) 0.0415(2) Uani 1 1 d . A 1
Cl3 Cl 1.22120(9) 0.57146(8) 0.23529(11) 0.0492(2) Uani 1 1 d . A 1
P1 P 0.91471(10) 0.35424(7) 0.28912(8) 0.0172(2) Uani 0.863(2) 1 d PD A 1
C1 C 0.8717(3) 0.4408(3) 0.1551(3) 0.0226(6) Uani 1 1 d . A 1
H1A H 0.7694 0.4573 0.1273 0.027 Uiso 1 1 calc R A 1
H1B H 0.8821 0.3920 0.0810 0.027 Uiso 1 1 calc R A 1
C2 C 0.7857(3) 0.2308(2) 0.2820(2) 0.0160(5) Uani 1 1 d . A 1
C3 C 0.8450(3) 0.1210(2) 0.2715(2) 0.0162(5) Uani 1 1 d . A 1
C4 C 0.7614(3) 0.0099(2) 0.2545(3) 0.0197(5) Uani 1 1 d . A 1
H4 H 0.8017 -0.0646 0.2482 0.024 Uiso 1 1 calc R A 1
C5 C 0.6195(3) 0.0062(2) 0.2467(3) 0.0214(6) Uani 1 1 d . A 1
C6 C 0.5656(3) 0.1178(3) 0.2594(3) 0.0235(6) Uani 1 1 d . A 1
H6 H 0.4689 0.1158 0.2543 0.028 Uiso 1 1 calc R A 1
C7 C 0.6438(3) 0.2310(2) 0.2789(3) 0.0195(5) Uani 1 1 d . A 1
C8 C 0.9998(3) 0.1245(2) 0.2770(3) 0.0207(6) Uani 1 1 d D A 1
C9 C 1.0613(4) 0.2652(3) 0.3030(5) 0.0303(9) Uani 0.863(2) 1 d PD A 1
H9A H 1.1027 0.2847 0.2383 0.036 Uiso 0.863(2) 1 calc PR A 1
H9B H 1.1385 0.2841 0.3914 0.036 Uiso 0.863(2) 1 calc PR A 1
C10 C 0.9975(4) 0.0682(3) 0.1464(3) 0.0336(7) Uani 1 1 d D A 1
H10A H 0.9563 -0.0178 0.1292 0.050 Uiso 1 1 calc R A 1
H10B H 1.0965 0.0731 0.1492 0.050 Uiso 1 1 calc R A 1
H10C H 0.9384 0.1131 0.0767 0.050 Uiso 1 1 calc R A 1
C11 C 1.0928(3) 0.0550(4) 0.3863(3) 0.0405(8) Uani 1 1 d . A 1
H11A H 1.0898 0.0886 0.4694 0.061 Uiso 1 1 calc R A 1
H11B H 1.1929 0.0640 0.3922 0.061 Uiso 1 1 calc R A 1
H11C H 1.0551 -0.0319 0.3671 0.061 Uiso 1 1 calc R A 1
C12 C 0.5216(3) -0.1136(3) 0.2251(3) 0.0276(6) Uani 1 1 d . A 1
C13 C 0.5991(4) -0.2262(3) 0.2203(5) 0.0572(11) Uani 1 1 d . A 1
H13A H 0.6356 -0.2250 0.1503 0.086 Uiso 1 1 calc R A 1
H13B H 0.5315 -0.3002 0.2035 0.086 Uiso 1 1 calc R A 1
H13C H 0.6803 -0.2260 0.3041 0.086 Uiso 1 1 calc R A 1
C14 C 0.4686(5) -0.1164(4) 0.3372(4) 0.0643(13) Uani 1 1 d . A 1
H14A H 0.5521 -0.1080 0.4206 0.096 Uiso 1 1 calc R A 1
H14B H 0.4094 -0.1943 0.3260 0.096 Uiso 1 1 calc R A 1
H14C H 0.4105 -0.0485 0.3366 0.096 Uiso 1 1 calc R A 1
C15 C 0.3914(4) -0.1186(4) 0.0962(4) 0.0530(10) Uani 1 1 d . A 1
H15A H 0.3430 -0.0445 0.0964 0.079 Uiso 1 1 calc R A 1
H15B H 0.3235 -0.1909 0.0858 0.079 Uiso 1 1 calc R A 1
H15C H 0.4241 -0.1237 0.0236 0.079 Uiso 1 1 calc R A 1
C16 C 0.5709(3) 0.3471(3) 0.2912(3) 0.0274(6) Uani 1 1 d D A 1
C17 C 0.4724(5) 0.3264(4) 0.3675(5) 0.0595(12) Uani 1 1 d . A 1
H17A H 0.3928 0.2626 0.3176 0.089 Uiso 1 1 calc R A 1
H17B H 0.4330 0.4029 0.3810 0.089 Uiso 1 1 calc R A 1
H17C H 0.5291 0.3007 0.4524 0.089 Uiso 1 1 calc R A 1
C18 C 0.4793(4) 0.3754(3) 0.1527(4) 0.0418(8) Uani 1 1 d D A 1
H18A H 0.5416 0.3866 0.1039 0.063 Uiso 1 1 calc R A 1
H18B H 0.4343 0.4505 0.1587 0.063 Uiso 1 1 calc R A 1
H18C H 0.4038 0.3071 0.1075 0.063 Uiso 1 1 calc R A 1
C19 C 0.6749(5) 0.4597(3) 0.3685(4) 0.0357(9) Uani 0.863(2) 1 d P A 1
H19A H 0.7418 0.4381 0.4519 0.054 Uiso 0.863(2) 1 calc PR A 1
H19B H 0.6198 0.5245 0.3851 0.054 Uiso 0.863(2) 1 calc PR A 1
H19C H 0.7298 0.4889 0.3183 0.054 Uiso 0.863(2) 1 calc PR A 1
H20 H 0.957(3) 0.428(3) 0.395(3) 0.024(8) Uiso 1 1 d . B 1
P1B P 0.8552(7) 0.3882(5) 0.2949(5) 0.0172(2) Uani 0.137(2) 1 d PD A 2
C9B C 1.103(2) 0.2395(15) 0.325(2) 0.018(6) Uiso 0.137(2) 1 d PD A 2
C19B C 0.7087(17) 0.4425(17) 0.333(3) 0.046(8) Uiso 0.137(2) 1 d PD A 2
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
Ga1 C1 1.994(3) . ?
Ga1 Cl2 2.1722(8) . ?
Ga1 Cl3 2.1758(8) . ?
Ga1 Cl1 2.2037(8) . ?
P1 C1 1.773(3) . ?
P1 C2 1.786(3) . ?
P1 C9 1.793(4) . ?
P1 H20 1.28(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.401(3) . ?
C2 C7 1.414(3) . ?
C3 C4 1.391(4) . ?
C3 C8 1.531(3) . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(4) . ?
C5 C12 1.532(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C16 1.541(4) . ?
C8 C9B 1.499(10) . ?
C8 C10 1.523(4) . ?
C8 C11 1.530(4) . ?
C8 C9 1.588(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(5) . ?
C12 C15 1.527(4) . ?
C12 C14 1.533(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.524(5) . ?
C16 C18 1.540(4) . ?
C16 C17 1.546(4) . ?
C16 C19B 1.568(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
P1B C19B 1.805(11) . ?
P1B H20 1.21(3) . ?
