#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/01/8100134.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_8100134
loop_
_publ_author_name
'Gholivand, Khodayar'
'Pourayoubi, Mehrdad'
_publ_section_title
;
Crystal structure of cyclohexyl-tert-butylammonium dichlorophosphate, 
(C₁₀H₂₀NH₂)PCl₂O₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              314
_journal_page_last               316
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C10 H22 N +1, Cl2 O2 P -1'
_chemical_formula_sum            'C10 H22 Cl2 N O2 P'
_chemical_formula_weight         290.16
_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                98.571(3)
_cell_angle_beta                 92.727(3)
_cell_angle_gamma                101.392(3)
_cell_formula_units_Z            4
_cell_length_a                   9.3578(12)
_cell_length_b                   10.4326(12)
_cell_length_c                   16.186(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1526.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.262
_cod_database_code               8100134
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.97175(10) 0.77170(9) 0.20554(6) 0.0630(3) Uani 1 2 i d . . .
Cl1 Cl 1.03917(14) 0.65556(12) 0.28201(8) 0.1074(4) Uani 1 2 i d . . .
Cl2 Cl 0.93796(15) 0.64235(13) 0.09653(7) 0.1144(4) Uani 1 2 i d . . .
O1 O 1.0979(3) 0.8796(2) 0.20056(17) 0.0818(7) Uani 1 2 i d . . .
O2 O 0.8329(3) 0.7954(3) 0.2289(2) 0.1301(13) Uani 1 2 i d . . .
N1 N 0.5651(3) 0.8532(2) 0.25694(16) 0.0568(7) Uani 1 2 i d . . .
H1A H 0.5878 0.9416 0.2587 0.068 Uiso 1 2 i calc R . .
H1B H 0.6478 0.8232 0.2482 0.068 Uiso 1 2 i calc R . .
C1 C 0.5219(4) 0.8281(4) 0.3444(2) 0.0697(10) Uani 1 2 i d . . .
C2 C 0.6585(4) 0.8917(4) 0.4038(2) 0.0924(13) Uani 1 2 i d . . .
H2A H 0.7366 0.8473 0.3892 0.139 Uiso 1 2 i calc R . .
H2B H 0.6369 0.8840 0.4605 0.139 Uiso 1 2 i calc R . .
H2C H 0.6874 0.9836 0.3989 0.139 Uiso 1 2 i calc R . .
C3 C 0.3973(4) 0.8960(4) 0.3661(2) 0.0842(12) Uani 1 2 i d . . .
H3A H 0.3125 0.8543 0.3288 0.126 Uiso 1 2 i calc R . .
H3B H 0.4246 0.9877 0.3603 0.126 Uiso 1 2 i calc R . .
H3C H 0.3755 0.8892 0.4228 0.126 Uiso 1 2 i calc R . .
C4 C 0.4800(5) 0.6790(4) 0.3442(3) 0.1026(15) Uani 1 2 i d . . .
H4A H 0.3953 0.6417 0.3060 0.154 Uiso 1 2 i calc R . .
H4B H 0.4586 0.6627 0.3996 0.154 Uiso 1 2 i calc R . .
H4C H 0.5598 0.6387 0.3268 0.154 Uiso 1 2 i calc R . .
C5 C 0.4591(4) 0.7958(3) 0.1804(2) 0.0588(8) Uani 1 2 i d . . .
H5A H 0.3593 0.7858 0.1981 0.071 Uiso 1 2 i calc R . .
C6 C 0.4805(5) 0.6610(4) 0.1397(3) 0.0849(12) Uani 1 2 i d . . .
H6A H 0.4650 0.5996 0.1795 0.102 Uiso 1 2 i calc R . .
H6B H 0.5800 0.6681 0.1236 0.102 Uiso 1 2 i calc R . .
C7 C 0.3734(5) 0.6082(4) 0.0623(3) 0.0927(13) Uani 1 2 i d . . .
H7A H 0.3899 0.5230 0.0362 0.111 Uiso 1 2 i calc R . .
H7B H 0.2741 0.5955 0.0789 0.111 Uiso 1 2 i calc R . .
C8 C 0.3922(5) 0.7030(5) 0.0000(3) 0.1010(14) Uani 1 2 i d . . .
H8A H 0.3210 0.6692 -0.0477 0.121 Uiso 1 2 i calc R . .
H8B H 0.4891 0.7106 -0.0200 0.121 Uiso 1 2 i calc R . .
C9 C 0.3717(5) 0.8392(4) 0.0407(3) 0.0951(13) Uani 1 2 i d . . .
H9A H 0.2718 0.8329 0.0559 0.114 Uiso 1 2 i calc R . .
H9B H 0.3890 0.9005 0.0009 0.114 Uiso 1 2 i calc R . .
C10 C 0.4775(5) 0.8922(4) 0.1194(2) 0.0807(11) Uani 1 2 i d . . .
H10A H 0.5773 0.9070 0.1035 0.097 Uiso 1 2 i calc R . .
H10B H 0.4590 0.9764 0.1460 0.097 Uiso 1 2 i calc R . .
P1' P 0.58450(10) 0.24544(9) 0.29008(6) 0.0657(3) Uani 1 2 i d . . .
Cl1' Cl 0.58575(17) 0.31623(16) 0.41361(7) 0.1298(5) Uani 1 2 i d . . .
Cl2' Cl 0.71534(14) 0.40136(11) 0.25393(9) 0.1167(5) Uani 1 2 i d . . .
O1' O 0.4385(3) 0.2321(3) 0.25250(19) 0.1088(10) Uani 1 2 i d . . .
O2' O 0.6610(3) 0.1361(2) 0.28160(17) 0.0860(8) Uani 1 2 i d . . .
N1' N 0.1351(3) 0.1617(2) 0.23097(14) 0.0486(6) Uani 1 2 i d . . .
H1'A H 0.1170 0.0732 0.2284 0.058 Uiso 1 2 i calc R . .
H1'B H 0.2328 0.1902 0.2380 0.058 Uiso 1 2 i calc R . .
C1' C 0.0844(4) 0.1897(3) 0.14588(19) 0.0618(9) Uani 1 2 i d . . .
C2' C 0.1125(6) 0.3377(4) 0.1470(3) 0.1179(18) Uani 1 2 i d . . .
H2'A H 0.0532 0.3765 0.1863 0.177 Uiso 1 2 i calc R . .
H2'B H 0.0884 0.3553 0.0921 0.177 Uiso 1 2 i calc R . .
H2'C H 0.2139 0.3752 0.1634 0.177 Uiso 1 2 i calc R . .
C3' C -0.0764(4) 0.1239(5) 0.1271(2) 0.0963(14) Uani 1 2 i d . . .
H3'A H -0.1332 0.1655 0.1666 0.144 Uiso 1 2 i calc R . .
H3'B H -0.0893 0.0316 0.1313 0.144 Uiso 1 2 i calc R . .
H3'C H -0.1081 0.1331 0.0714 0.144 Uiso 1 2 i calc R . .
C4' C 0.1756(4) 0.1247(4) 0.0839(2) 0.0840(12) Uani 1 2 i d . . .
H4'A H 0.1482 0.1381 0.0284 0.126 Uiso 1 2 i calc R . .
H4'B H 0.1589 0.0315 0.0860 0.126 Uiso 1 2 i calc R . .
H4'C H 0.2773 0.1635 0.0982 0.126 Uiso 1 2 i calc R . .
C5' C 0.0722(3) 0.2193(3) 0.30926(18) 0.0527(8) Uani 1 2 i d . . .
H5'A H -0.0261 0.2317 0.2938 0.063 Uiso 1 2 i calc R . .
C6' C 0.1658(4) 0.3529(3) 0.3478(2) 0.0772(11) Uani 1 2 i d . . .
H6'A H 0.2651 0.3430 0.3605 0.093 Uiso 1 2 i calc R . .
H6'B H 0.1685 0.4140 0.3080 0.093 Uiso 1 2 i calc R . .
C7' C 0.1049(5) 0.4088(4) 0.4278(2) 0.0903(13) Uani 1 2 i d . . .
H7'A H 0.1673 0.4929 0.4524 0.108 Uiso 1 2 i calc R . .
H7'B H 0.0081 0.4242 0.4147 0.108 Uiso 1 2 i calc R . .
C8' C 0.0966(6) 0.3143(4) 0.4891(2) 0.0994(15) Uani 1 2 i d . . .
H8'A H 0.0555 0.3500 0.5392 0.119 Uiso 1 2 i calc R . .
H8'B H 0.1944 0.3038 0.5051 0.119 Uiso 1 2 i calc R . .
C9' C 0.0036(6) 0.1810(5) 0.4522(3) 0.1079(16) Uani 1 2 i d . . .
H9'A H -0.0964 0.1902 0.4411 0.130 Uiso 1 2 i calc R . .
H9'B H 0.0035 0.1206 0.4924 0.130 Uiso 1 2 i calc R . .
C10' C 0.0605(5) 0.1229(4) 0.3706(2) 0.0847(12) Uani 1 2 i d . . .
H10C H 0.1559 0.1035 0.3827 0.102 Uiso 1 2 i calc R . .
H10D H -0.0054 0.0406 0.3461 0.102 Uiso 1 2 i 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
P1 O2 1.428(3) . ?
P1 O1 1.476(3) . ?
P1 Cl1 2.0181(14) . ?
P1 Cl2 2.0256(14) . ?
N1 C5 1.518(4) . ?
N1 C1 1.536(4) . ?
C1 C3 1.508(5) . ?
C1 C4 1.527(5) . ?
C1 C2 1.535(5) . ?
C5 C10 1.504(5) . ?
C5 C6 1.517(5) . ?
C6 C7 1.528(5) . ?
C7 C8 1.507(6) . ?
C8 C9 1.527(6) . ?
C9 C10 1.537(5) . ?
P1' O1' 1.441(3) . ?
P1' O2' 1.455(2) . ?
P1' Cl2' 2.0131(15) . ?
P1' Cl1' 2.0242(15) . ?
N1' C5' 1.515(4) . ?
N1' C1' 1.523(4) . ?
C1' C4' 1.517(4) . ?
C1' C2' 1.510(5) . ?
C1' C3' 1.521(5) . ?
C5' C10' 1.509(4) . ?
C5' C6' 1.518(4) . ?
C6' C7' 1.522(5) . ?
C7' C8' 1.494(5) . ?
C8' C9' 1.508(6) . ?
C9' C10' 1.533(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653804
