#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012309.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_2012309
loop_
_publ_author_name
'Bell, Stephen A.'
'Meyer, Tara Y.'
'Geib, Steven J.'
_publ_section_title
;
(2-Fluorophenylimino)tripyrrolylphosphorane
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1341
_journal_page_last               1342
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H16 F N4 P'
_chemical_formula_moiety         'C18 H16 F N4 P'
_chemical_formula_sum            'C18 H16 F N4 P'
_chemical_formula_weight         338.32
_chemical_name_common
;
(2-Fluorophenylimino)tripyrrolylphosphorane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6950(15)
_cell_length_b                   14.828(3)
_cell_length_c                   8.0060(16)
_cell_measurement_temperature    206(2)
_cell_volume                     846.3(3)
_diffrn_ambient_temperature      206(2)
_exptl_crystal_density_diffrn    1.328
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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_database_code               2012309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 .80813(13) .52138(7) .32311(11) .0272(2) Uani d . 1 . . P
F1 1.1997(3) .5907(2) .5610(3) .0585(8) Uani d . 1 . . F
N1 .8647(5) .6090(2) .2598(5) .0375(9) Uani d . 1 . . N
C1 1.0309(6) .6524(3) .2756(5) .0301(9) Uani d . 1 . . C
N2 .6143(5) .4788(2) .1634(4) .0352(8) Uani d . 1 . . N
C2 1.1985(6) .6450(3) .4234(6) .0387(10) Uani d . 1 . . C
N3 .9599(5) .4351(2) .3703(4) .0295(7) Uani d . 1 . . N
C3 1.3597(6) .6884(3) .4380(7) .0466(11) Uani d . 1 . . C
H3A 1.4706 .6790 .5393 .056 Uiso calc R 1 . . H
N4 .7442(4) .5276(3) .5005(3) .0307(7) Uani d . 1 . . N
C4 1.3581(7) .7459(3) .3025(7) .0543(12) Uani d . 1 . . C
H4A 1.4675 .7770 .3107 .065 Uiso calc R 1 . . H
C5 1.1928(7) .7574(3) .1537(6) .0488(12) Uani d . 1 . . C
H5A 1.1904 .7968 .0608 .059 Uiso calc R 1 . . H
C6 1.0324(7) .7119(3) .1406(6) .0399(10) Uani d . 1 . . C
H6A .9217 .7209 .0390 .048 Uiso calc R 1 . . H
C7 .5741(7) .3886(3) .1217(6) .0428(11) Uani d . 1 . . C
H7A .6570 .3401 .1687 .051 Uiso calc R 1 . . H
C8 .3947(7) .3820(4) .0014(6) .0557(14) Uani d . 1 . . C
H8A .3319 .3286 -.0512 .067 Uiso calc R 1 . . H
C9 .3202(6) .4697(4) -.0300(6) .0562(14) Uani d . 1 . . C
H9A .1976 .4850 -.1072 .067 Uiso calc R 1 . . H
C10 .4526(5) .5281(4) .0682(5) .0458(11) Uani d . 1 . . C
H10A .4388 .5910 .0722 .055 Uiso calc R 1 . . H
C11 .9916(6) .3684(3) .5000(6) .0355(9) Uani d . 1 . . C
H11A .9353 .3647 .5856 .043 Uiso calc R 1 . . H
C12 1.1172(6) .3097(3) .4816(6) .0414(10) Uani d . 1 . . C
H12A 1.1641 .2580 .5523 .050 Uiso calc R 1 . . H
C13 1.1657(6) .3396(3) .3375(6) .0403(10) Uani d . 1 . . C
H13A 1.2501 .3110 .2949 .048 Uiso calc R 1 . . H
C14 1.0706(6) .4157(3) .2716(6) .0362(10) Uani d . 1 . . C
H14A 1.0775 .4500 .1755 .043 Uiso calc R 1 . . H
C15 .8419(6) .5732(3) .6622(5) .0384(10) Uani d . 1 . . C
H15A .9449 .6119 .6841 .046 Uiso calc R 1 . . H
C16 .7627(7) .5519(3) .7800(6) .0464(12) Uani d . 1 . . C
H16A .8006 .5735 .8988 .056 Uiso calc R 1 . . H
C17 .6130(7) .4917(3) .6963(6) .0442(11) Uani d . 1 . . C
H17A .5345 .4659 .7492 .053 Uiso calc R 1 . . H
C18 .6034(6) .4783(3) .5283(5) .0366(9) Uani d . 1 . . C
H18A .5153 .4414 .4421 .044 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 .0224(5) .0319(5) .0272(4) -.0011(5) .0093(4) .0009(5)
F1 .0392(15) .075(2) .0531(15) -.0035(15) .0085(12) .0259(15)
N1 .0308(19) .038(2) .0446(19) -.0005(17) .0156(16) .0107(16)
C1 .028(2) .028(2) .036(2) .0041(18) .0139(18) .0031(16)
N2 .0286(17) .046(2) .0295(16) -.0033(17) .0095(14) -.0029(15)
C2 .036(2) .037(2) .043(2) .000(2) .015(2) .0051(18)
N3 .0287(17) .0318(18) .0315(16) .0001(16) .0154(15) .0033(15)
C3 .031(2) .038(2) .061(3) -.005(2) .007(2) .001(2)
N4 .0316(16) .0325(17) .0294(14) -.0002(19) .0132(12) -.0038(17)
C4 .041(3) .044(3) .084(3) -.007(2) .030(3) .003(3)
C5 .052(3) .040(3) .064(3) .001(2) .032(3) .016(2)
C6 .044(2) .033(2) .049(2) .006(2) .024(2) .0068(19)
C7 .044(3) .048(3) .042(2) -.017(2) .021(2) -.009(2)
C8 .049(3) .077(4) .043(3) -.031(3) .020(2) -.021(3)
C9 .023(2) .100(4) .040(2) -.007(3) .0056(19) -.006(3)
C10 .031(2) .066(3) .039(2) .008(3) .0103(17) -.002(3)
C11 .036(2) .037(2) .0367(19) .002(2) .0167(17) .0072(18)
C12 .036(2) .032(2) .054(3) .004(2) .015(2) .007(2)
C13 .032(2) .037(2) .056(3) .000(2) .021(2) -.009(2)
C14 .035(2) .041(3) .041(2) .001(2) .023(2) .0016(19)
C15 .042(2) .037(2) .031(2) -.003(2) .0084(18) -.0023(18)
C16 .057(3) .054(3) .031(2) .006(2) .020(2) -.0025(18)
C17 .054(3) .042(2) .049(2) .004(2) .034(2) .003(2)
C18 .035(2) .037(2) .043(2) -.007(2) .0212(19) -.0022(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N1 . 1.517(3) yes
P1 N4 . 1.671(3) yes
P1 N3 . 1.676(3) yes
P1 N2 . 1.680(3) yes
F1 C2 . 1.361(5) yes
N1 C1 . 1.394(5) yes
C1 C2 . 1.388(6) ?
C1 C6 . 1.398(5) ?
N2 C7 . 1.386(6) ?
N2 C10 . 1.397(6) ?
C2 C3 . 1.362(6) ?
N3 C11 . 1.388(5) ?
N3 C14 . 1.393(5) ?
C3 C4 . 1.377(7) ?
C3 H3A . .9400 ?
N4 C18 . 1.392(5) ?
N4 C15 . 1.402(5) ?
C4 C5 . 1.388(7) ?
C4 H4A . .9400 ?
C5 C6 . 1.376(6) ?
C5 H5A . .9400 ?
C6 H6A . .9400 ?
C7 C8 . 1.357(6) ?
C7 H7A . .9400 ?
C8 C9 . 1.406(8) ?
C8 H8A . .9400 ?
C9 C10 . 1.343(7) ?
C9 H9A . .9400 ?
C10 H10A . .9400 ?
C11 C12 . 1.350(6) ?
C11 H11A . .9400 ?
C12 C13 . 1.411(6) ?
C12 H12A . .9400 ?
C13 C14 . 1.341(6) ?
C13 H13A . .9400 ?
C14 H14A . .9400 ?
C15 C16 . 1.339(6) ?
C15 H15A . .9400 ?
C16 C17 . 1.411(6) ?
C16 H16A . .9400 ?
C17 C18 . 1.334(5) ?
C17 H17A . .9400 ?
C18 H18A . .9400 ?