#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005358.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_2005358
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2367
_journal_page_last  2370
_publ_section_title
;
Acetone 4,4-Dimethyl-5-oxo-2-pyrazolin-3-ylhydrazone
;
_chemical_formula_sum  'C8 H14 N4 O'
_chemical_formula_weight  182.22
_symmetry_cell_setting  triclinic
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,-y,-z
_symmetry_space_group_name_H-M  'P -1'
_cell_length_a  8.956(2)
_cell_length_b  10.322(2)
_cell_length_c  5.905(2)
_cell_angle_alpha  101.04(2)
_cell_angle_beta  95.46(2)
_cell_angle_gamma  68.42(2)
_cell_volume  498.0(5)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.215
_cell_measurement_temperature  296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N1 0.68047(19) 0.52967(17) 0.1611(3) 0.0496(6)
 N2 0.82682(17) 0.52626(16) 0.2794(3) 0.0433(5)
 C3 0.8517(2) 0.63520(18) 0.2396(3) 0.0348(5)
 C4 0.7218(2) 0.72550(18) 0.0931(3) 0.0355(6)
 C5 0.6143(2) 0.6384(2) 0.0479(3) 0.0440(6)
 O6 0.48904(17) 0.66394(15) -0.0706(3) 0.0639(6)
 N7 0.98120(18) 0.66627(18) 0.3315(3) 0.0454(6)
 N8 1.00774(17) 0.77664(16) 0.2634(3) 0.0430(5)
 C9 1.1363(2) 0.7989(2) 0.3308(3) 0.0442(7)
 C10 1.2660(3) 0.7137(3) 0.4756(5) 0.0877(11)
 C11 1.1590(3) 0.9203(3) 0.2558(4) 0.0636(9)
 C12 0.7757(3) 0.7372(2) -0.1373(3) 0.0529(7)
 C13 0.6289(2) 0.8710(2) 0.2298(3) 0.0509(7)
 H1 0.638(2) 0.458(2) 0.161(3) 0.0571
 H7 1.049(2) 0.617(2) 0.426(3) 0.0528
 H10a 1.2937 0.6162 0.4131 0.1009
 H10b 1.3576 0.7396 0.4781 0.1009
 H10c 1.2299 0.7308 0.6284 0.1009
 H11a 1.0613 0.9762 0.1893 0.0747
 H11b 1.2407 0.8857 0.1447 0.0747
 H11c 1.1894 0.9764 0.3854 0.0747
 H12a 0.8292 0.8031 -0.1122 0.0627
 H12b 0.6845 0.7684 -0.2366 0.0627
 H12c 0.8468 0.6474 -0.2064 0.0627
 H13a 0.6039 0.8605 0.3764 0.0605
 H13b 0.5324 0.9145 0.1476 0.0605
 H13c 0.6929 0.9284 0.2502 0.0605
_cod_database_code 2005358