#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003112.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_2003112
loop_
_publ_author_name
'Zavodnik, Valery'
'Stash, Adam'
'Tsirelson, Vladimir'
'de Vries, Roelof'
'Feil, Dirk'
_publ_section_title
;
 Electron density study of urea using TDS-corrected X-ray diffraction
 data: quantitative comparison of experimental and theoretical results
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              45
_journal_page_last               54
_journal_paper_doi               10.1107/S0108768198005746
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C H4 N2 O'
_chemical_formula_weight         60.0
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.5890(5)
_cell_length_b                   5.5890(5)
_cell_length_c                   4.6947(4)
_cell_measurement_temperature    148
_cell_volume                     146.65(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_number            1971
_exptl_absorpt_coefficient_mu    0.127
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_reflns_number_observed          412
_cod_data_source_file            sh0102.cif
_cod_data_source_block           global
_cod_original_cell_volume        146.64(4)
_cod_original_formula_sum        'C1 H4 N2 O1'
_cod_database_code               2003112
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0.0 .5000 .32830(10)
O 0.0 .5000 .59630(10)
N .14470(10) .64470(10) .17840(10)
H1 .2552 .7552 .2845
H2 .1428 .6428 -.0339
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C O 1.258
C N 1.343
N H1 1.005
N H2 .997
O H1 2.014
O H2 2.071
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 1176