#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004809.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_2004809
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1002
_journal_page_last     1003
_publ_section_title
;
Identification of the N-Alkylation Product of 3-(2-Pyrrolyl)pyridazine
;
_chemical_formula_moiety     'C10 H12 N3 , B F4'
_chemical_formula_sum     'C10 H12 B F4 N3'
_chemical_formula_weight     261.0
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,1/2-y,1/2+z'
'-x,-y,-z'
'-x,1/2+y,1/2-z'
_cell_length_a     8.232(2)
_cell_length_b     11.599(3)
_cell_length_c     12.996(4)
_cell_angle_alpha     90
_cell_angle_beta     105.85(2)
_cell_angle_gamma     90
_cell_volume     1193.8
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.452
_cell_measurement_temperature     295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
C(1) .1739(3) .0863(2) .9600(2) .0460(10)
C(2) .3011(4) .0208(3) 1.0287(2) .0570(10)
C(3) .4164(4) .0746(3) 1.1074(3) .0660(10)
C(4) .4056(4) .1915(3) 1.1164(2) .0660(10)
C(5) .0467(3) .0346(2) .8742(2) .0490(10)
C(6) .0305(4) -.0777(3) .8368(2) .0580(10)
C(7)
    -0.1139(4) -.0826(3) .7517(3) .0680(10)
C(8)
    -0.1823(4) .0247(3) .7374(2) .0660(10)
C(9) .2628(5) .3753(3) 1.0589(3) .0700(10)
C(10) .1409(7) .4014(3) 1.1183(4) .105(2)
N(1) .2828(3) .2488(2) 1.0498(2) .0540(10)
N(2) .1647(3) .2003(2) .9710(2) .0490(10)
N(3) -.0853(3) .0954(2) .8124(2) .0570(10)
B(1) .6048(4) .2063(3) .4014(3) .0540(10)
F(1) .5199(3) .1057(2) .3894(2) .1070(10)
F(2) .4931(3) .2943(2) .3656(2) .0940(10)
F(3) .7145(3) .2028(2) .3405(2) .1080(10)
F(4) .6862(4) .2260(3) .5052(2) .1170(10)
H(2) .310(5)   -.063(4)   1.022(3)   .080
H(3A)
     -0.117(6)   .163(4)   .817(3)   .080
H(3B) .509(5)   .031(4)   1.162(3)   .080
H(4) .459(5)   .241(4)   1.166(3)   .080
H(6) .112(5)  -0.138(4)   .864(3)   .080
H(7)
    -0.155(5)  -0.136(4)   .716(3)   .080
H(8)
    -0.277(5)   .043(4)   .687(3)   .080
H(9A) .375(5)   .413(3)   1.096(3)   .080
H(9B) .223(6)   .406(3)   .979(4)   .080
H(10A) .142(5)   .480(4)   1.124(3)   .080
H(10B) .042(6)   .367(4)   1.109(3)   .080
H(10C) .204(5)   .366(4)   1.196(3)   .080
_cod_database_code 2004809