#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051518.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_7051518
loop_
_publ_author_name
'Christoph Janiak'
'Anne-Christine Chamayou'
'Thomas Dorn'
_publ_section_title
;
Hydrophilic interior between hydrophobic regions in
inverse bilayer structures of cation-1,1'-binaphthalene-2,2'-diyl
phosphate salts
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/b510617f
_journal_year                    2006
_chemical_formula_sum            'C26 H21 N2 O6 P'
_chemical_formula_weight         488.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.548(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.659(5)
_cell_length_b                   6.8903(12)
_cell_length_c                   24.209(4)
_cell_measurement_temperature    203(2)
_cell_volume                     4382.5(13)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.481
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.06523(2) 0.22723(8) 0.10841(2) 0.02331(14) Uani 1 1 d . . .
O1 O 0.11998(5) 0.13958(19) 0.11828(6) 0.0254(3) Uani 1 1 d . . .
O3 O 0.06177(6) 0.2173(2) 0.16760(6) 0.0306(3) Uani 1 1 d . . .
O2 O 0.07170(5) 0.44969(19) 0.09065(6) 0.0225(3) Uani 1 1 d . . .
O4 O 0.02412(6) 0.1463(2) 0.05386(6) 0.0302(3) Uani 1 1 d . . .
C1 C 0.11789(7) 0.5451(3) 0.12173(8) 0.0208(4) Uani 1 1 d . . .
C2 C 0.11822(8) 0.6885(3) 0.16288(9) 0.0244(4) Uani 1 1 d . . .
H2 H 0.0888 0.7134 0.1698 0.029 Uiso 1 1 calc R . .
C3 C 0.16124(8) 0.7909(3) 0.19256(9) 0.0268(5) Uani 1 1 d . . .
H3 H 0.1613 0.8900 0.2193 0.032 Uiso 1 1 calc R . .
C4 C 0.20626(8) 0.7504(3) 0.18387(9) 0.0253(4) Uani 1 1 d . . .
C5 C 0.25188(9) 0.8511(3) 0.21682(9) 0.0330(5) Uani 1 1 d . . .
H5 H 0.2515 0.9551 0.2418 0.040 Uiso 1 1 calc R . .
C6 C 0.29647(9) 0.8000(4) 0.21307(10) 0.0375(6) Uani 1 1 d . . .
H6 H 0.3266 0.8680 0.2355 0.045 Uiso 1 1 calc R . .
C7 C 0.29732(9) 0.6456(3) 0.17562(10) 0.0341(5) Uani 1 1 d . . .
H7 H 0.3283 0.6082 0.1739 0.041 Uiso 1 1 calc R . .
C8 C 0.25343(8) 0.5489(3) 0.14160(9) 0.0277(5) Uani 1 1 d . . .
H8 H 0.2546 0.4468 0.1164 0.033 Uiso 1 1 calc R . .
C9 C 0.20632(7) 0.6000(3) 0.14367(8) 0.0221(4) Uani 1 1 d . . .
C10 C 0.15986(7) 0.4991(3) 0.10994(8) 0.0209(4) Uani 1 1 d . . .
C11 C 0.13618(8) 0.1655(3) 0.07149(9) 0.0227(4) Uani 1 1 d . . .
C12 C 0.13072(8) 0.0093(3) 0.03262(9) 0.0277(5) Uani 1 1 d . . .
H12 H 0.1182 -0.1104 0.0394 0.033 Uiso 1 1 calc R . .
C13 C 0.14381(8) 0.0325(3) -0.01528(9) 0.0289(5) Uani 1 1 d . . .
H13 H 0.1402 -0.0717 -0.0418 0.035 Uiso 1 1 calc R . .
C14 C 0.16284(8) 0.2120(3) -0.02540(9) 0.0254(4) Uani 1 1 d . . .
C15 C 0.17418(8) 0.2402(3) -0.07680(10) 0.0325(5) Uani 1 1 d . . .
H15 H 0.1697 0.1368 -0.1038 0.039 Uiso 1 1 calc R . .
C16 C 0.19146(9) 0.4137(4) -0.08773(10) 0.0368(6) Uani 1 1 d . . .
H16 H 0.1992 0.4292 -0.1217 0.044 Uiso 1 1 calc R . .
C17 C 0.19768(8) 0.5694(3) -0.04811(10) 0.0328(5) Uani 1 1 d . . .
H17 H 0.2095 0.6893 -0.0558 0.039 Uiso 1 1 calc R . .
C18 C 0.18674(8) 0.5490(3) 0.00163(9) 0.0258(4) Uani 1 1 d . . .
H18 H 0.1908 0.6556 0.0274 0.031 Uiso 1 1 calc R . .
C19 C 0.16933(7) 0.3692(3) 0.01503(9) 0.0221(4) Uani 1 1 d . . .
C20 C 0.15615(7) 0.3424(3) 0.06584(8) 0.0212(4) Uani 1 1 d . . .
N1 N 0.02588(7) 0.2320(3) -0.06328(9) 0.0397(5) Uani 1 1 d . . .
H1 H 0.0166(10) 0.164(4) -0.0375(12) 0.060 Uiso 1 1 d . . .
C21 C 0.02351(9) 0.1543(4) -0.11460(11) 0.0384(6) Uani 1 1 d . . .
H21 H 0.0139 0.0238 -0.1236 0.046 Uiso 1 1 calc R . .
C22 C 0.03515(8) 0.2650(3) -0.15436(10) 0.0303(5) Uani 1 1 d . . .
H22 H 0.0331 0.2108 -0.1909 0.036 Uiso 1 1 calc R . .
C23 C 0.04992(7) 0.4568(3) -0.14090(9) 0.0241(4) Uani 1 1 d . . .
C24 C 0.05187(8) 0.5326(3) -0.08706(9) 0.0303(5) Uani 1 1 d . . .
H24 H 0.0615 0.6625 -0.0768 0.036 Uiso 1 1 calc R . .
C25 C 0.03956(9) 0.4157(4) -0.04879(10) 0.0379(6) Uani 1 1 d . . .
H25 H 0.0408 0.4660 -0.0121 0.046 Uiso 1 1 calc R . .
C26 C 0.06209(8) 0.5910(3) -0.18284(9) 0.0285(5) Uani 1 1 d . . .
N2 N 0.06755(7) 0.5114(3) -0.22987(8) 0.0317(4) Uani 1 1 d . . .
H2A H 0.0693(10) 0.381(4) -0.2346(11) 0.048 Uiso 1 1 d . . .
H2B H 0.0708(9) 0.586(4) -0.2576(12) 0.048 Uiso 1 1 d . . .
O5 O 0.06540(7) 0.7670(2) -0.17209(7) 0.0439(4) Uani 1 1 d . . .
O6 O 0.07417(7) 1.0668(2) -0.24640(8) 0.0387(4) Uani 1 1 d . . .
H6A H 0.0697(10) 0.996(4) -0.2783(13) 0.058 Uiso 1 1 d . . .
H6B H 0.0723(10) 0.975(4) -0.2198(13) 0.058 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 O3 1.4768(14) . ?
P O4 1.4831(15) . ?
P O1 1.6077(15) . ?
P O2 1.6225(14) . ?
O1 C11 1.397(2) . ?
O2 C1 1.398(2) . ?
C1 C10 1.379(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.351(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.416(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.412(3) . ?
C4 C9 1.422(3) . ?
C5 C6 1.363(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.405(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.370(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.434(3) . ?
C10 C20 1.492(3) . ?
C11 C20 1.377(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.363(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.412(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.420(3) . ?
C14 C19 1.421(3) . ?
C15 C16 1.360(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.402(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.367(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.421(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.436(3) . ?
N1 C21 1.330(3) . ?
N1 C25 1.330(3) . ?
N1 H1 0.90(3) . ?
C21 C22 1.370(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.384(3) . ?
C23 C26 1.514(3) . ?
C24 C25 1.376(3) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C26 O5 1.236(3) . ?
C26 N2 1.328(3) . ?
N2 H2A 0.91(3) . ?
N2 H2B 0.88(3) . ?
O6 H6A 0.88(3) . ?
O6 H6B 0.92(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652882
