#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000971.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000971
loop_
_publ_author_name
'Llamas-Saiz, A. L.'
'Foces-Foces, C.'
'Elguero, J.'
'Meutermans, W.'
_publ_section_title
;
 Structure of 3,5-pyrazoledimethanol: an X-ray and ¹³C solid-state
 NMR study
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              714
_journal_page_last               717
_journal_paper_doi               10.1107/S0108270191011228
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C5 H8 N2 O2'
_chemical_formula_weight         128.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.436(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9884(5)
_cell_length_b                   4.65170(10)
_cell_length_c                   20.7870(11)
_cell_volume                     1226.44(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.877
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             544
_cod_data_source_file            al0499.cif
_cod_data_source_block           al0499a
_cod_database_code               2000971
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .49614(15) .1537(5) .06082(10) .0384(6)
N2 .56968(15) .3478(5) .08868(10) .0394(6)
C3 .54757(17) .4408(5) .14505(11) .0349(7)
C4 .45677(18) .3027(5) .15391(11) .0367(7)
C5 .42705(16) .1247(5) .09991(11) .0331(7)
C6 .6139(2) .6622(6) .18576(14) .0455(8)
O7 .70020(16) .5326(4) .22905(10) .0561(7)
C8 .33439(18) -.0714(6) .08105(14) .0435(8)
O9 .24273(14) .0870(5) .05209(10) .0559(7)
H1 .495(6) .070(16) .019(3) .036
H2 .620(6) .416(16) .071(3) .037
H4 .422(3) .328(7) .192(2) .032(8)
H6A .640(3) .793(9) .160(2) .040(10)
H6B .571(3) .776(10) .215(2) .060(12)
H7 .737(4) .687(10) .249(2) .055(12)
H8A .323(3) -.163(8) .121(2) .032(8)
H8B .349(3) -.217(9) .048(2) .045(10)
H9A .249(8) .23(2) .019(3) .053
H9B .193(8) -.01(2) .050(4) .053
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 N2 1.351(3)
N2 C3 1.337(3)
C4 C5 1.382(3)
C6 O7 1.413(3)
C8 O9 1.419(3)
N1 C5 1.341(3)
C3 C4 1.390(3)
C3 C6 1.485(3)
C5 C8 1.494(3)
