#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062524.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_4062524
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030689r
_journal_year                    2004
_chemical_formula_moiety         'C9 H13 N4 O2, F6 P'
_chemical_formula_sum            'C9 H13 F6 N4 O2 P'
_chemical_formula_weight         354.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.836(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7755(15)
_cell_length_b                   6.4242(7)
_cell_length_c                   17.118(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1304.1(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.804
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.39110(6) -0.01576(13) 0.10095(5) 0.0201(3) Uani 1 1 d . . .
F1 F 0.3700(2) 0.2255(4) 0.10638(16) 0.0602(8) Uani 1 1 d . . .
F2 F 0.32769(17) -0.0128(3) 0.00213(12) 0.0363(5) Uani 1 1 d . . .
F3 F 0.50885(17) 0.0277(4) 0.09295(15) 0.0419(6) Uani 1 1 d . . .
F4 F 0.45514(19) -0.0252(4) 0.20219(13) 0.0469(7) Uani 1 1 d . . .
F5 F 0.41489(16) -0.2606(3) 0.09826(12) 0.0332(5) Uani 1 1 d . . .
F6 F 0.27597(18) -0.0650(5) 0.11163(16) 0.0542(7) Uani 1 1 d . . .
O1 O -0.00032(17) 0.2290(3) 0.44377(13) 0.0215(5) Uani 1 1 d . . .
O2 O 0.08075(18) 0.6938(3) 0.27326(13) 0.0223(5) Uani 1 1 d . . .
N1 N 0.2628(2) 0.3922(4) 0.27293(15) 0.0161(5) Uani 1 1 d . . .
N2 N 0.30285(19) 0.1166(4) 0.35345(15) 0.0149(5) Uani 1 1 d . . .
N3 N 0.15321(19) 0.1566(4) 0.41180(14) 0.0147(5) Uani 1 1 d . . .
N4 N 0.0462(2) 0.4670(4) 0.36439(14) 0.0149(5) Uani 1 1 d . . .
C1 C 0.2662(3) 0.5483(6) 0.2112(2) 0.0230(7) Uani 1 1 d . . .
C2 C 0.3292(2) 0.2300(5) 0.29756(18) 0.0173(6) Uani 1 1 d . . .
C3 C 0.3682(3) -0.0678(5) 0.3955(2) 0.0243(7) Uani 1 1 d . . .
C4 C 0.2132(2) 0.2145(5) 0.36423(17) 0.0145(6) Uani 1 1 d . . .
C5 C 0.1784(3) -0.0284(5) 0.4663(2) 0.0186(7) Uani 1 1 d . . .
C6 C 0.0620(2) 0.2798(5) 0.40832(16) 0.0150(6) Uani 1 1 d . . .
C7 C -0.0509(3) 0.5913(6) 0.3632(2) 0.0215(7) Uani 1 1 d . . .
C8 C 0.1024(2) 0.5324(5) 0.31286(17) 0.0161(6) Uani 1 1 d . . .
C9 C 0.1886(2) 0.3873(5) 0.31512(17) 0.0145(6) Uani 1 1 d . . .
H1A H 0.289(3) 0.682(7) 0.241(3) 0.044(11) Uiso 1 1 d . . .
H1B H 0.194(3) 0.569(6) 0.168(2) 0.029(10) Uiso 1 1 d . . .
H1C H 0.318(3) 0.507(6) 0.189(2) 0.037(11) Uiso 1 1 d . . .
H2 H 0.385(3) 0.203(5) 0.282(2) 0.016(8) Uiso 1 1 d . . .
H3A H 0.322(3) -0.189(6) 0.386(2) 0.028(9) Uiso 1 1 d . . .
H3B H 0.429(3) -0.078(6) 0.376(2) 0.025(9) Uiso 1 1 d . . .
H3C H 0.401(3) -0.046(6) 0.458(3) 0.041(11) Uiso 1 1 d . . .
H5A H 0.122(3) -0.039(5) 0.487(2) 0.018(8) Uiso 1 1 d . . .
H5B H 0.178(3) -0.147(7) 0.433(3) 0.039(11) Uiso 1 1 d . . .
H5C H 0.251(3) -0.013(5) 0.512(2) 0.026(9) Uiso 1 1 d . . .
H7A H -0.115(3) 0.530(6) 0.328(3) 0.034(11) Uiso 1 1 d . . .
H7B H -0.040(3) 0.727(6) 0.347(2) 0.026(9) Uiso 1 1 d . . .
H7C H -0.046(3) 0.604(6) 0.421(3) 0.032(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 F6 1.580(2) . ?
P F2 1.581(2) . ?
P F1 1.582(2) . ?
P F3 1.585(2) . ?
P F5 1.606(2) . ?
P F4 1.619(2) . ?
O1 C6 1.212(3) . ?
O2 C8 1.214(4) . ?
N1 C2 1.311(4) . ?
N1 C9 1.389(4) . ?
N1 C1 1.469(4) . ?
N2 C2 1.341(4) . ?
N2 C4 1.378(4) . ?
N2 C3 1.474(4) . ?
N3 C4 1.361(4) . ?
N3 C6 1.391(4) . ?
N3 C5 1.471(4) . ?
N4 C6 1.393(4) . ?
N4 C8 1.394(4) . ?
N4 C7 1.468(4) . ?
C4 C9 1.357(4) . ?
C8 C9 1.432(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122888
