#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100523.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_7100523
loop_
_publ_author_name
'K. C. Kumara Swamy'
'Manab Chakravarty'
'Praveen Kommana'
_publ_section_title
;
Nonstoichiometry induced by differential oxygen/ lone
pair occupation in chiral bicyclic 1,1'-binaphthoxy cyclodiphosphazanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509327a
_journal_year                    2005
_chemical_formula_sum            'C28 H30 N2 O2 P2'
_chemical_formula_weight         488.48
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.661(3)
_cell_length_b                   15.095(2)
_cell_length_c                   17.904(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2610.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.243
_cod_database_code               7100523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
P1 P 0.68254(13) 0.50861(8) -0.01315(7) 0.0466(3) Uani 1 1 d . . .
P2 P 0.78947(14) 0.42919(9) 0.09938(8) 0.0494(4) Uani 1 1 d . . .
O1 O 0.6051(3) 0.6020(2) 0.01432(18) 0.0472(8) Uani 1 1 d . . .
O2 O 0.7596(3) 0.4848(2) 0.17753(18) 0.0514(9) Uani 1 1 d . . .
N1 N 0.8319(3) 0.5096(3) 0.0357(2) 0.0439(10) Uani 1 1 d . . .
N2 N 0.6365(4) 0.4324(3) 0.0528(2) 0.0492(10) Uani 1 1 d . . .
C1 C 0.9751(5) 0.5252(3) 0.0088(3) 0.0515(13) Uani 1 1 d . . .
C2 C 1.0337(7) 0.4406(4) -0.0255(4) 0.088(2) Uani 1 1 d . . .
H2A H 1.0390 0.3953 0.0120 0.133 Uiso 1 1 calc R . .
H2B H 1.1245 0.4521 -0.0450 0.133 Uiso 1 1 calc R . .
H2C H 0.9743 0.4211 -0.0653 0.133 Uiso 1 1 calc R . .
C3 C 0.9729(6) 0.5968(3) -0.0511(3) 0.0619(15) Uani 1 1 d . . .
H3A H 0.9068 0.5812 -0.0890 0.093 Uiso 1 1 calc R . .
H3B H 1.0632 0.6018 -0.0731 0.093 Uiso 1 1 calc R . .
H3C H 0.9474 0.6524 -0.0290 0.093 Uiso 1 1 calc R . .
C4 C 1.0612(6) 0.5565(5) 0.0749(3) 0.0813(19) Uani 1 1 d . . .
H4A H 1.0218 0.6098 0.0949 0.122 Uiso 1 1 calc R . .
H4B H 1.1543 0.5678 0.0588 0.122 Uiso 1 1 calc R . .
H4C H 1.0619 0.5114 0.1128 0.122 Uiso 1 1 calc R . .
C5 C 0.5292(6) 0.3641(3) 0.0441(4) 0.0648(16) Uani 1 1 d . . .
C6 C 0.5467(11) 0.3170(5) -0.0301(4) 0.124(3) Uani 1 1 d . . .
H6A H 0.5277 0.3575 -0.0701 0.185 Uiso 1 1 calc R . .
H6B H 0.4837 0.2679 -0.0327 0.185 Uiso 1 1 calc R . .
H6C H 0.6400 0.2957 -0.0345 0.185 Uiso 1 1 calc R . .
C7 C 0.5378(8) 0.2967(4) 0.1070(3) 0.084(2) Uani 1 1 d . . .
H7A H 0.6241 0.2654 0.1038 0.126 Uiso 1 1 calc R . .
H7B H 0.4626 0.2554 0.1027 0.126 Uiso 1 1 calc R . .
H7C H 0.5321 0.3266 0.1542 0.126 Uiso 1 1 calc R . .
C8 C 0.3918(6) 0.4111(5) 0.0487(6) 0.127(3) Uani 1 1 d . . .
H8A H 0.3906 0.4487 0.0919 0.190 Uiso 1 1 calc R . .
H8B H 0.3188 0.3681 0.0525 0.190 Uiso 1 1 calc R . .
H8C H 0.3785 0.4462 0.0046 0.190 Uiso 1 1 calc R . .
C9 C 0.6720(5) 0.6665(3) 0.0558(2) 0.0412(11) Uani 1 1 d . . .
C10 C 0.7372(5) 0.7344(3) 0.0159(3) 0.0475(12) Uani 1 1 d . . .
H10 H 0.7289 0.7362 -0.0358 0.057 Uiso 1 1 calc R . .
C11 C 0.8114(6) 0.7969(3) 0.0508(3) 0.0518(13) Uani 1 1 d . . .
H11 H 0.8540 0.8413 0.0230 0.062 Uiso 1 1 calc R . .
C12 C 0.8256(5) 0.7964(3) 0.1295(3) 0.0463(12) Uani 1 1 d . . .
C13 C 0.9074(6) 0.8595(3) 0.1677(4) 0.0624(16) Uani 1 1 d . . .
H13 H 0.9565 0.9015 0.1404 0.075 Uiso 1 1 calc R . .
C14 C 0.9154(6) 0.8599(4) 0.2431(4) 0.0684(17) Uani 1 1 d . . .
H14 H 0.9700 0.9016 0.2675 0.082 Uiso 1 1 calc R . .
C15 C 0.8410(6) 0.7970(4) 0.2841(3) 0.0672(16) Uani 1 1 d . . .
H15 H 0.8451 0.7977 0.3360 0.081 Uiso 1 1 calc R . .
C16 C 0.7624(6) 0.7346(4) 0.2488(3) 0.0568(14) Uani 1 1 d . . .
H16 H 0.7144 0.6932 0.2773 0.068 Uiso 1 1 calc R . .
C17 C 0.7523(5) 0.7314(3) 0.1712(3) 0.0438(12) Uani 1 1 d . . .
C18 C 0.6734(5) 0.6648(3) 0.1325(3) 0.0417(11) Uani 1 1 d . . .
C19 C 0.5884(5) 0.6014(3) 0.1765(2) 0.0417(11) Uani 1 1 d . . .
C20 C 0.4526(5) 0.6296(3) 0.1997(3) 0.0437(12) Uani 1 1 d . . .
C21 C 0.3984(5) 0.7129(3) 0.1795(3) 0.0508(13) Uani 1 1 d . . .
H21 H 0.4513 0.7512 0.1505 0.061 Uiso 1 1 calc R . .
C22 C 0.2696(6) 0.7383(4) 0.2021(3) 0.0622(15) Uani 1 1 d . . .
H22 H 0.2353 0.7933 0.1877 0.075 Uiso 1 1 calc R . .
C23 C 0.1882(6) 0.6824(4) 0.2468(3) 0.0681(16) Uani 1 1 d . . .
H23 H 0.1006 0.7004 0.2620 0.082 Uiso 1 1 calc R . .
C24 C 0.2376(6) 0.6022(4) 0.2676(3) 0.0670(16) Uani 1 1 d . . .
H24 H 0.1833 0.5651 0.2970 0.080 Uiso 1 1 calc R . .
C25 C 0.3709(5) 0.5741(3) 0.2451(3) 0.0489(12) Uani 1 1 d . . .
C26 C 0.4225(5) 0.4907(3) 0.2668(3) 0.0591(14) Uani 1 1 d . . .
H26 H 0.3689 0.4534 0.2963 0.071 Uiso 1 1 calc R . .
C27 C 0.5515(6) 0.4647(3) 0.2444(3) 0.0563(14) Uani 1 1 d . . .
H27 H 0.5866 0.4105 0.2602 0.068 Uiso 1 1 calc R . .
C28 C 0.6312(5) 0.5190(3) 0.1979(3) 0.0452(12) Uani 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
P1 O1 1.670(3) . ?
P1 N1 1.687(4) . ?
P1 N2 1.707(4) . ?
P2 O2 1.657(3) . ?
P2 N2 1.697(4) . ?
P2 N1 1.715(4) . ?
O1 C9 1.384(5) . ?
O2 C28 1.393(6) . ?
N1 C1 1.484(6) . ?
N2 C5 1.471(6) . ?
C1 C4 1.521(7) . ?
C1 C3 1.523(6) . ?
C1 C2 1.526(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C8 1.507(8) . ?
C5 C6 1.517(9) . ?
C5 C7 1.520(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C18 1.374(6) . ?
C9 C10 1.400(6) . ?
C10 C11 1.339(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(7) . ?
C12 C17 1.422(6) . ?
C13 C14 1.354(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.439(6) . ?
C18 C19 1.487(6) . ?
C19 C28 1.365(6) . ?
C19 C20 1.441(7) . ?
C20 C25 1.409(6) . ?
C20 C21 1.410(6) . ?
C21 C22 1.363(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.413(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(7) . ?
C26 C27 1.366(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(6) . ?
C27 H27 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150257
