#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100426.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_7100426
loop_
_publ_author_name
'Charles L. B. Macdonald'
'Andreas Decken'
'C. Adam Dyker'
'Bobby D. Ellis'
_publ_section_title
;
The synthesis, characterisation and electronic
structure of N-heterocyclic carbene adducts of P(I)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500692a
_journal_year                    2005
_chemical_formula_moiety         '[C22 H40 N4 P][Cl][C7 H8]'
_chemical_formula_sum            'C29 H48 Cl N4 P'
_chemical_formula_weight         519.13
_chemical_name_common            '[NHC2P][Cl]'
_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                103.358(4)
_cell_angle_beta                 99.906(5)
_cell_angle_gamma                100.772(4)
_cell_formula_units_Z            2
_cell_length_a                   10.134(3)
_cell_length_b                   12.243(3)
_cell_length_c                   13.037(3)
_cell_measurement_temperature    198(2)
_cell_volume                     1506.3(7)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.145
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100426
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
P P 0.54162(6) 0.34262(5) 0.37010(4) 0.03191(16) Uani 1 1 d . . .
Cl Cl 0.13958(6) 0.74033(5) 0.13532(5) 0.04694(18) Uani 1 1 d . . .
N1 N 0.74149(17) 0.37282(15) 0.24163(13) 0.0300(4) Uani 1 1 d . . .
N2 N 0.77067(17) 0.52181(14) 0.37908(13) 0.0299(4) Uani 1 1 d . . .
C1 C 0.6885(2) 0.41487(17) 0.32739(15) 0.0284(4) Uani 1 1 d . . .
C3 C 0.8554(2) 0.45431(18) 0.23780(16) 0.0317(4) Uani 1 1 d . . .
C4 C 0.8742(2) 0.54696(18) 0.32409(17) 0.0323(4) Uani 1 1 d . . .
C5 C 0.6879(2) 0.25365(19) 0.16997(17) 0.0354(5) Uani 1 1 d . . .
C6 C 0.6105(3) 0.2526(2) 0.05849(19) 0.0438(6) Uani 1 1 d . . .
C7 C 0.7996(3) 0.1867(3) 0.1658(3) 0.0506(6) Uani 1 1 d . . .
C8 C 0.9409(3) 0.4394(2) 0.1555(2) 0.0395(5) Uani 1 1 d . . .
C9 C 0.9843(3) 0.6559(2) 0.3577(2) 0.0455(6) Uani 1 1 d . . .
C10 C 0.7481(2) 0.59760(19) 0.47817(16) 0.0340(5) Uani 1 1 d . . .
C11 C 0.8577(3) 0.6053(3) 0.5767(2) 0.0499(6) Uani 1 1 d . . .
C12 C 0.7338(3) 0.7160(2) 0.4655(2) 0.0428(5) Uani 1 1 d . . .
N21 N 0.31732(18) 0.22277(15) 0.19191(14) 0.0329(4) Uani 1 1 d . . .
N22 N 0.37915(17) 0.40514(15) 0.19954(13) 0.0307(4) Uani 1 1 d . . .
C21 C 0.4113(2) 0.32369(17) 0.24804(16) 0.0296(4) Uani 1 1 d . . .
C22 C 0.2278(2) 0.24213(19) 0.10734(17) 0.0356(5) Uani 1 1 d . . .
C23 C 0.2676(2) 0.35501(19) 0.11085(17) 0.0334(5) Uani 1 1 d . . .
C25 C 0.3182(3) 0.11057(19) 0.2170(2) 0.0395(5) Uani 1 1 d . . .
C26 C 0.1899(3) 0.0655(2) 0.2550(2) 0.0511(6) Uani 1 1 d . . .
C27 C 0.3405(4) 0.0213(2) 0.1230(3) 0.0556(7) Uani 1 1 d . . .
C28 C 0.1112(3) 0.1525(3) 0.0289(2) 0.0500(6) Uani 1 1 d . . .
C29 C 0.2120(3) 0.4177(2) 0.0336(2) 0.0414(5) Uani 1 1 d . . .
C30 C 0.4486(2) 0.52936(18) 0.24273(18) 0.0349(5) Uani 1 1 d . . .
C31 C 0.5233(4) 0.5720(3) 0.1636(3) 0.0549(7) Uani 1 1 d . . .
C32 C 0.3536(3) 0.6017(2) 0.2852(3) 0.0493(6) Uani 1 1 d . . .
C41 C 0.6136(6) 0.9624(4) 0.3254(4) 0.1056(15) Uani 1 1 d . . .
H41 H 0.5245 0.9719 0.3326 0.127 Uiso 1 1 calc R . .
C42 C 0.6208(9) 0.8867(4) 0.2358(4) 0.132(2) Uani 1 1 d . . .
H42 H 0.5392 0.8445 0.1832 0.158 Uiso 1 1 calc R . .
C43 C 0.7394(10) 0.8714(6) 0.2215(7) 0.165(4) Uani 1 1 d . . .
H43 H 0.7425 0.8181 0.1567 0.198 Uiso 1 1 calc R . .
C44 C 0.8649(8) 0.9294(8) 0.2963(10) 0.196(5) Uani 1 1 d . . .
H44 H 0.9517 0.9169 0.2852 0.236 Uiso 1 1 calc R . .
C45 C 0.8483(8) 1.0140(6) 0.3968(9) 0.195(4) Uani 1 1 d . . .
H45 H 0.9268 1.0575 0.4520 0.234 Uiso 1 1 calc R . .
C46 C 0.7205(6) 1.0265(4) 0.4065(4) 0.1103(16) Uani 1 1 d . . .
C47 C 0.6984(8) 1.1130(5) 0.5052(5) 0.162(3) Uani 1 1 d . . .
H47A H 0.7009 1.1879 0.4898 0.243 Uiso 1 1 calc R . .
H47B H 0.7716 1.1221 0.5685 0.243 Uiso 1 1 calc R . .
H47C H 0.6087 1.0838 0.5199 0.243 Uiso 1 1 calc R . .
H5 H 0.621(2) 0.219(2) 0.2061(18) 0.034(6) Uiso 1 1 d . . .
H6A H 0.669(3) 0.282(2) 0.021(2) 0.048(7) Uiso 1 1 d . . .
H6B H 0.565(3) 0.176(3) 0.021(2) 0.060(8) Uiso 1 1 d . . .
H6C H 0.538(3) 0.301(2) 0.0661(19) 0.040(6) Uiso 1 1 d . . .
H7A H 0.848(3) 0.198(3) 0.237(3) 0.061(8) Uiso 1 1 d . . .
H7B H 0.853(3) 0.208(3) 0.117(2) 0.061(9) Uiso 1 1 d . . .
H7C H 0.759(3) 0.110(3) 0.138(3) 0.068(9) Uiso 1 1 d . . .
H8A H 0.990(2) 0.513(2) 0.1542(19) 0.037(6) Uiso 1 1 d . . .
H8B H 1.009(3) 0.397(3) 0.176(3) 0.071(9) Uiso 1 1 d . . .
H8C H 0.890(3) 0.400(2) 0.088(2) 0.039(6) Uiso 1 1 d . . .
H9A H 0.951(3) 0.720(3) 0.362(3) 0.070(10) Uiso 1 1 d . . .
H9B H 1.040(4) 0.664(3) 0.433(3) 0.092(11) Uiso 1 1 d . . .
H9C H 1.041(3) 0.656(3) 0.310(3) 0.066(9) Uiso 1 1 d . . .
H10 H 0.661(2) 0.5577(19) 0.4883(17) 0.028(5) Uiso 1 1 d . . .
H11A H 0.828(3) 0.646(3) 0.642(2) 0.061(8) Uiso 1 1 d . . .
H11B H 0.942(3) 0.650(3) 0.573(2) 0.067(9) Uiso 1 1 d . . .
H11C H 0.862(3) 0.527(3) 0.581(2) 0.053(8) Uiso 1 1 d . . .
H12A H 0.826(3) 0.773(2) 0.482(2) 0.053(7) Uiso 1 1 d . . .
H12B H 0.691(3) 0.714(2) 0.395(2) 0.059(8) Uiso 1 1 d . . .
H12C H 0.681(3) 0.748(2) 0.519(2) 0.053(7) Uiso 1 1 d . . .
H25 H 0.394(3) 0.129(2) 0.277(2) 0.044(7) Uiso 1 1 d . . .
H26A H 0.177(3) 0.126(3) 0.311(3) 0.072(9) Uiso 1 1 d . . .
H26B H 0.198(4) -0.002(3) 0.279(3) 0.087(11) Uiso 1 1 d . . .
H26C H 0.111(4) 0.036(3) 0.197(3) 0.078(10) Uiso 1 1 d . . .
H27A H 0.343(3) -0.045(3) 0.150(2) 0.068(9) Uiso 1 1 d . . .
H27B H 0.414(4) 0.047(3) 0.107(3) 0.080(11) Uiso 1 1 d . . .
H27C H 0.268(4) 0.008(3) 0.060(3) 0.085(11) Uiso 1 1 d . . .
H28A H 0.142(3) 0.103(3) -0.017(3) 0.064(9) Uiso 1 1 d . . .
H28B H 0.059(4) 0.108(3) 0.066(3) 0.077(10) Uiso 1 1 d . . .
H28C H 0.057(3) 0.189(3) -0.016(3) 0.068(9) Uiso 1 1 d . . .
H29A H 0.274(3) 0.428(2) -0.016(2) 0.059(8) Uiso 1 1 d . . .
H29B H 0.199(3) 0.496(3) 0.075(2) 0.052(7) Uiso 1 1 d . . .
H29C H 0.130(3) 0.373(2) -0.009(2) 0.048(7) Uiso 1 1 d . . .
H30 H 0.520(2) 0.5324(19) 0.3055(18) 0.029(5) Uiso 1 1 d . . .
H31A H 0.583(3) 0.643(3) 0.201(3) 0.072(10) Uiso 1 1 d . . .
H31B H 0.587(4) 0.521(3) 0.141(3) 0.085(11) Uiso 1 1 d . . .
H31C H 0.463(3) 0.581(3) 0.114(3) 0.059(9) Uiso 1 1 d . . .
H32A H 0.405(3) 0.677(3) 0.324(2) 0.059(8) Uiso 1 1 d . . .
H32B H 0.289(3) 0.606(3) 0.232(3) 0.070(10) Uiso 1 1 d . . .
H32C H 0.310(3) 0.571(3) 0.332(3) 0.069(10) Uiso 1 1 d . . .
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
P C21 1.823(2) . ?
P C1 1.824(2) . ?
N1 C1 1.359(2) . ?
N1 C3 1.394(3) . ?
N1 C5 1.482(3) . ?
N2 C1 1.361(3) . ?
N2 C4 1.396(3) . ?
N2 C10 1.486(3) . ?
C3 C4 1.358(3) . ?
C3 C8 1.491(3) . ?
C4 C9 1.491(3) . ?
C5 C7 1.518(3) . ?
C5 C6 1.524(3) . ?
C5 H5 0.97(2) . ?
C6 H6A 0.91(3) . ?
C6 H6B 0.94(3) . ?
C6 H6C 1.03(3) . ?
C7 H7A 0.94(3) . ?
C7 H7B 0.95(3) . ?
C7 H7C 0.91(3) . ?
C8 H8A 0.95(3) . ?
C8 H8B 0.98(3) . ?
C8 H8C 0.91(3) . ?
C9 H9A 0.91(3) . ?
C9 H9B 1.02(4) . ?
C9 H9C 0.92(3) . ?
C10 C11 1.519(3) . ?
C10 C12 1.527(3) . ?
C10 H10 0.97(2) . ?
C11 H11A 1.01(3) . ?
C11 H11B 0.93(3) . ?
C11 H11C 0.98(3) . ?
C12 H12A 1.02(3) . ?
C12 H12B 0.94(3) . ?
C12 H12C 1.00(3) . ?
N21 C21 1.368(3) . ?
N21 C22 1.397(3) . ?
N21 C25 1.485(3) . ?
N22 C21 1.357(3) . ?
N22 C23 1.398(3) . ?
N22 C30 1.481(3) . ?
C22 C23 1.353(3) . ?
C22 C28 1.492(3) . ?
C23 C29 1.498(3) . ?
C25 C27 1.522(4) . ?
C25 C26 1.524(4) . ?
C25 H25 0.95(3) . ?
C26 H26A 0.96(3) . ?
C26 H26B 0.96(4) . ?
C26 H26C 0.95(4) . ?
C27 H27A 0.96(3) . ?
C27 H27B 0.83(4) . ?
C27 H27C 0.96(4) . ?
C28 H28A 0.89(3) . ?
C28 H28B 0.96(4) . ?
C28 H28C 0.97(3) . ?
C29 H29A 0.99(3) . ?
C29 H29B 1.03(3) . ?
C29 H29C 0.91(3) . ?
C30 C31 1.510(3) . ?
C30 C32 1.515(3) . ?
C30 H30 0.99(2) . ?
C31 H31A 0.93(4) . ?
C31 H31B 1.01(4) . ?
C31 H31C 0.85(3) . ?
C32 H32A 0.94(3) . ?
C32 H32B 0.89(3) . ?
C32 H32C 0.93(3) . ?
C41 C42 1.335(7) . ?
C41 C46 1.346(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.288(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.410(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.527(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.355(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.545(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150457
