#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101030.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_8101030
loop_
_publ_author_name
'Hemissi, Hanene'
'Abid, Sonia'
'Rzaigui, Mohamed'
_publ_section_title
;
Crystal structure of 3,4-dimethyl-phenylammonium cyclotetraphosphate, 
(C₈H₁₂N)₄(P₄O₁₂)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_page_last               432
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         (C~8~H~12~N)~4~P~4~O~12
_chemical_formula_structural     '(C8 H12 N)4 (P4 O12)'
_chemical_formula_sum            'C32 H48 N4 O12 P4'
_chemical_formula_weight         804.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.83(2)
_cell_angle_beta                 91.93(4)
_cell_angle_gamma                63.56(4)
_cell_formula_units_Z            1
_cell_length_a                   7.982(5)
_cell_length_b                   7.652(2)
_cell_length_c                   17.154(2)
_cell_measurement_temperature    296.2
_cell_volume                     936.2(6)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.427
_cod_original_formula_sum        'C32 H48 N4 O12 P4 '
_cod_database_code               8101030
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
P(1) -0.13758(3) -0.23573(3) 0.040371(13) 0.01855(4) 1.000 Uani d P
P(2) 0.24281(3) -0.52846(3) 0.073591(13) 0.01936(4) 1.000 Uani d P
O(1) -0.06967(8) -0.17625(8) -0.02752(4) 0.02523(13) 1.000 Uani d O
O(2) -0.22051(8) -0.38705(8) 0.01302(4) 0.02237(13) 1.000 Uani d O
O(3) -0.27905(8) -0.08214(9) 0.09277(4) 0.0285(1) 1.000 Uani d O
O(4) 0.03246(8) -0.36891(9) 0.09429(4) 0.02373(13) 1.000 Uani d O
O(5) 0.30139(9) -0.68141(9) 0.12982(4) 0.0299(2) 1.000 Uani d O
O(6) 0.35797(8) -0.42358(9) 0.06314(4) 0.0264(1) 1.000 Uani d O
N(1) 0.37585(11) -0.08926(11) 0.12104(5) 0.0265(2) 1.000 Uani d N
N(2) 0.72809(10) 0.28447(11) 0.10533(5) 0.0250(2) 1.000 Uani d N
C(1) 0.34566(13) -0.07724(12) 0.20504(5) 0.0270(2) 1.000 Uani d C
C(2) 0.19407(13) -0.0987(1) 0.23115(6) 0.0318(2) 1.000 Uani d C
C(3) 0.1565(2) -0.0799(2) 0.31071(7) 0.0387(3) 1.000 Uani d C
C(4) 0.2736(2) -0.0398(2) 0.36330(7) 0.0450(3) 1.000 Uani d C
C(5) 0.4273(2) -0.0246(2) 0.33519(7) 0.0499(3) 1.000 Uani d C
C(6) 0.4643(2) -0.0429(2) 0.25604(7) 0.0398(3) 1.000 Uani d C
C(7) -0.0119(2) -0.0987(2) 0.33740(10) 0.0616(4) 1.000 Uani d C
C(8) 0.2364(3) -0.0126(3) 0.45029(9) 0.0731(5) 1.000 Uani d C
C(9) 0.74596(11) 0.34457(12) 0.18680(5) 0.0243(2) 1.000 Uani d C
C(10) 0.61159(12) 0.36510(13) 0.24005(6) 0.0291(2) 1.000 Uani d C
C(11) 0.6270(1) 0.4195(1) 0.31777(6) 0.0344(2) 1.000 Uani d C
C(12) 0.7797(2) 0.4544(2) 0.34162(6) 0.0412(3) 1.000 Uani d C
C(13) 0.9116(2) 0.4323(2) 0.28660(7) 0.0430(3) 1.000 Uani d C
C(14) 0.89770(13) 0.3772(1) 0.20920(7) 0.0331(2) 1.000 Uani d C
C(15) 0.4799(2) 0.4376(2) 0.37491(8) 0.0536(3) 1.000 Uani d C
C(16) 0.7997(3) 0.5173(3) 0.42516(8) 0.0694(4) 1.000 Uani d C
H(1) 0.368(2) -0.198(2) 0.0963(7) 0.042(3) 1.000 Uiso d H
H(2) 0.292(2) 0.011(2) 0.0990(7) 0.043(3) 1.000 Uiso d H
H(3) 0.480(2) -0.090(2) 0.1093(7) 0.050(4) 1.000 Uiso d H
H(4) 0.116(1) -0.121(2) 0.1933(6) 0.035(3) 1.000 Uiso d H
H(5) -0.063(2) -0.131(2) 0.2974(10) 0.084(5) 1.000 Uiso d H
H(6) 0.019(2) -0.198(2) 0.3762(10) 0.086(5) 1.000 Uiso d H
H(7) -0.093(2) 0.014(3) 0.3672(11) 0.114(7) 1.000 Uiso d H
H(8) 0.232(3) -0.128(3) 0.4705(12) 0.119(7) 1.000 Uiso d H
H(9) 0.133(3) 0.099(3) 0.4633(12) 0.118(7) 1.000 Uiso d H
H(10) 0.322(3) 0.010(3) 0.4777(12) 0.123(8) 1.000 Uiso d H
H(11) 0.511(2) -0.005(2) 0.3687(8) 0.063(4) 1.000 Uiso d H
H(12) 0.569(2) -0.038(2) 0.2391(7) 0.046(3) 1.000 Uiso d H
H(13) 0.839(2) 0.255(2) 0.0757(7) 0.049(4) 1.000 Uiso d H
H(14) 0.627(2) 0.375(2) 0.0841(7) 0.049(4) 1.000 Uiso d H
H(15) 0.714(1) 0.171(2) 0.1006(7) 0.037(3) 1.000 Uiso d H
H(16) 0.512(1) 0.340(2) 0.2236(6) 0.033(3) 1.000 Uiso d H
H(17) 0.372(2) 0.403(2) 0.3487(10) 0.095(6) 1.000 Uiso d H
H(18) 0.534(2) 0.344(2) 0.4169(9) 0.079(5) 1.000 Uiso d H
H(19) 0.428(2) 0.571(2) 0.4078(9) 0.084(5) 1.000 Uiso d H
H(20) 0.800(2) 0.422(3) 0.4553(10) 0.089(6) 1.000 Uiso d H
H(21) 0.692(3) 0.639(3) 0.4420(11) 0.117(7) 1.000 Uiso d H
H(22) 0.913(3) 0.523(3) 0.4374(12) 0.136(8) 1.000 Uiso d H
H(23) 1.024(2) 0.455(2) 0.3014(7) 0.052(4) 1.000 Uiso d H
H(24) 0.9859(13) 0.364(1) 0.1740(6) 0.028(3) 1.000 Uiso d H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4800(10) . . yes
P1 O2 1.6089(10) . . yes
P1 O3 1.4866(12) . . yes
P1 O4 1.5956(13) . . yes
P2 O2 1.6166(9) . . yes
P2 O4 1.610(1) . . yes
P2 O5 1.4670(10) . . yes
P2 O6 1.4861(11) . . yes
N1 C1 1.459(2) . . yes
N1 H1 0.94(2) . . no
N1 H2 0.86(2) . . no
N1 H3 0.86(2) . . no
N2 C9 1.464(2) . . yes
N2 H13 0.97(2) . . no
N2 H14 0.88(2) . . no
N2 H15 0.93(2) . . no
C1 C2 1.384(2) . . yes
C1 C6 1.366(2) . . yes
C2 C3 1.391(2) . . yes
C2 H4 0.95(2) . . no
C3 C4 1.393(3) . . yes
C3 C7 1.503(3) . . yes
C4 C5 1.388(3) . . yes
C4 C8 1.514(3) . . yes
C5 C6 1.384(2) . . yes
C5 H11 0.92(2) . . no
C6 H12 0.91(2) . . no
C7 H5 0.86(2) . . no
C7 H6 0.99(2) . . no
C7 H7 0.95(3) . . no
C8 H8 0.99(3) . . no
C8 H9 0.91(3) . . no
C8 H10 0.89(3) . . no
C9 C10 1.381(2) . . yes
C9 C14 1.379(2) . . yes
C10 C11 1.388(2) . . yes
C10 H16 0.93(2) . . no
C11 C12 1.401(2) . . yes
C11 C15 1.508(2) . . yes
C12 C13 1.384(2) . . yes
C12 C16 1.507(2) . . yes
C13 C14 1.382(2) . . yes
C13 H23 1.01(2) . . no
C14 H24 0.91(1) . . no
C15 H17 1.08(2) . . no
C15 H18 1.00(2) . . no
C15 H19 1.04(2) . . no
C16 H20 0.92(3) . . no
C16 H21 0.98(2) . . no
C16 H22 0.94(3) . . no
