#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:34:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180110 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100834.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_7100834
loop_
_publ_author_name
'Alexander Villinger'
'Peter Mayer'
'Axel Schulz'
_publ_section_title
;
GaCl3 Assisted [2+3] Cycloaddition: A Route to
Tetrazaphospholes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517459g
_journal_year                    2006
_chemical_formula_moiety         'N4 P Ga Cl3 C18 H29'
_chemical_formula_sum            'C18 H29 Cl3 Ga N4 P'
_chemical_formula_weight         508.505
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2260(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0103(2)
_cell_length_b                   14.8760(4)
_cell_length_c                   13.4368(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1200.47(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.40679(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7100834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
Ga Ga 0.92126(8) 0.2500 -0.09545(3) 0.03778(17) Uani 1 2 d S . .
Cl1 Cl 0.6365(2) 0.2500 -0.19688(10) 0.0627(4) Uani 1 2 d S . .
Cl2 Cl 1.11322(17) 0.37082(7) -0.09707(8) 0.0605(3) Uani 1 1 d . . .
P P 0.5165(2) 0.2500 0.06153(8) 0.0403(3) Uani 1 2 d S . .
N1 N 0.7797(6) 0.2500 0.0360(3) 0.0383(8) Uani 1 2 d S . .
N2 N 0.9225(6) 0.2500 0.1183(3) 0.0442(9) Uani 1 2 d S . .
N3 N 0.8170(6) 0.2500 0.1998(3) 0.0429(9) Uani 1 2 d S . .
N4 N 0.5937(6) 0.2500 0.1818(2) 0.0317(7) Uani 1 2 d S . .
C1 C 0.4513(7) 0.2500 0.2674(3) 0.0297(8) Uani 1 2 d S . .
C2 C 0.3889(5) 0.33332(19) 0.3067(2) 0.0305(6) Uani 1 1 d . A .
C3 C 0.2605(5) 0.3298(2) 0.3912(2) 0.0327(6) Uani 1 1 d . . .
H3 H 0.2151 0.3848 0.4201 0.039 Uiso 1 1 calc R . .
C4 C 0.1964(7) 0.2500 0.4347(3) 0.0325(9) Uani 1 2 d S . .
C5 C 0.4550(5) 0.4276(2) 0.2668(2) 0.0399(7) Uani 1 1 d D . .
C61 C 0.3191(15) 0.5052(5) 0.3097(7) 0.039(2) Uiso 0.431(10) 1 d P A 1
H61A H 0.3335 0.5040 0.3826 0.059 Uiso 0.431(10) 1 calc PR A 1
H61B H 0.1620 0.4983 0.2887 0.059 Uiso 0.431(10) 1 calc PR A 1
H61C H 0.3751 0.5626 0.2853 0.059 Uiso 0.431(10) 1 calc PR A 1
C71 C 0.4557(18) 0.4416(7) 0.1546(7) 0.059(3) Uiso 0.431(10) 1 d P A 1
H71A H 0.4829 0.5051 0.1402 0.088 Uiso 0.431(10) 1 calc PR A 1
H71B H 0.3111 0.4237 0.1246 0.088 Uiso 0.431(10) 1 calc PR A 1
H71C H 0.5734 0.4049 0.1266 0.088 Uiso 0.431(10) 1 calc PR A 1
C81 C 0.6968(9) 0.4483(6) 0.3044(7) 0.048(2) Uiso 0.431(10) 1 d PD A 1
H81A H 0.7962 0.4006 0.2824 0.072 Uiso 0.431(10) 1 calc PR A 1
H81B H 0.7031 0.4512 0.3773 0.072 Uiso 0.431(10) 1 calc PR A 1
H81C H 0.7439 0.5061 0.2772 0.072 Uiso 0.431(10) 1 calc PR A 1
C62 C 0.3912(13) 0.5006(5) 0.3409(6) 0.0507(18) Uiso 0.569(10) 1 d P A 2
H62A H 0.4699 0.4900 0.4051 0.076 Uiso 0.569(10) 1 calc PR A 2
H62B H 0.2302 0.4988 0.3499 0.076 Uiso 0.569(10) 1 calc PR A 2
H62C H 0.4327 0.5597 0.3153 0.076 Uiso 0.569(10) 1 calc PR A 2
C72 C 0.3126(11) 0.4456(4) 0.1704(4) 0.0471(18) Uiso 0.569(10) 1 d PD A 2
H72A H 0.3469 0.5055 0.1448 0.071 Uiso 0.569(10) 1 calc PR A 2
H72B H 0.1543 0.4424 0.1850 0.071 Uiso 0.569(10) 1 calc PR A 2
H72C H 0.3465 0.4002 0.1203 0.071 Uiso 0.569(10) 1 calc PR A 2
C82 C 0.6962(11) 0.4367(5) 0.2460(6) 0.0512(19) Uiso 0.569(10) 1 d P A 2
H82A H 0.7318 0.3978 0.1899 0.077 Uiso 0.569(10) 1 calc PR A 2
H82B H 0.7862 0.4188 0.3051 0.077 Uiso 0.569(10) 1 calc PR A 2
H82C H 0.7289 0.4993 0.2293 0.077 Uiso 0.569(10) 1 calc PR A 2
C9 C 0.0600(8) 0.2500 0.5289(3) 0.0392(10) Uani 1 2 d S . .
C10 C 0.1795(18) 0.3118(10) 0.6060(7) 0.090(4) Uani 0.50 1 d P . .
H10A H 0.3284 0.2879 0.6225 0.135 Uiso 0.50 1 calc PR . .
H10B H 0.0935 0.3143 0.6664 0.135 Uiso 0.50 1 calc PR . .
H10C H 0.1925 0.3723 0.5781 0.135 Uiso 0.50 1 calc PR . .
C11 C -0.1660(12) 0.2929(7) 0.5046(6) 0.072(3) Uani 0.50 1 d P . .
H11A H -0.2493 0.2556 0.4560 0.109 Uiso 0.50 1 calc PR . .
H11B H -0.1444 0.3530 0.4768 0.109 Uiso 0.50 1 calc PR . .
H11C H -0.2497 0.2977 0.5656 0.109 Uiso 0.50 1 calc PR . .
C12 C 0.024(3) 0.1601(7) 0.5718(10) 0.100(5) Uani 0.50 1 d P . .
H12A H -0.0644 0.1234 0.5242 0.151 Uiso 0.50 1 calc PR . .
H12B H -0.0564 0.1660 0.6336 0.151 Uiso 0.50 1 calc PR . .
H12C H 0.1677 0.1310 0.5861 0.151 Uiso 0.50 1 calc PR . .
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
Ga N1 1.990(4) . ?
Ga Cl2 2.1363(10) . ?
Ga Cl2 2.1363(10) 4_565 ?
Ga Cl1 2.1459(14) . ?
P N1 1.631(4) . ?
P N4 1.664(3) . ?
N1 N2 1.374(5) . ?
N2 N3 1.286(5) . ?
N3 N4 1.355(5) . ?
N4 C1 1.460(5) . ?
C1 C2 1.404(3) . ?
C1 C2 1.404(3) 4_565 ?
C2 C3 1.398(4) . ?
C2 C5 1.559(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C3 1.385(4) 4_565 ?
C4 C9 1.535(6) . ?
C5 C82 1.493(7) . ?
C5 C71 1.522(10) . ?
C5 C62 1.532(8) . ?
C5 C61 1.539(9) . ?
C5 C72 1.548(4) . ?
C5 C81 1.551(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C9 C12 1.476(10) 4_565 ?
C9 C12 1.476(10) . ?
C9 C11 1.525(9) 4_565 ?
C9 C11 1.525(9) . ?
C9 C10 1.541(10) . ?
C9 C10 1.541(10) 4_565 ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 1.0
