#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/93/2019369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_2019369
loop_
_publ_author_name
'Birkedal, Henrik'
'Madsen, Dennis'
'Mathiesen, Ragnvald H.'
'Knudsen, Kenneth'
'Weber, Hans-Peter'
'Pattison, Philip'
'Schwarzenbach, Dieter'
_publ_section_title
;
 The charge density of urea from synchrotron diffraction data
;
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section A Foundations of Crystallography'
_journal_page_first              371
_journal_page_last               381
_journal_paper_doi               10.1107/S0108767304015120
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C H4 N2 O'
_chemical_formula_sum            'C H4 N2 O'
_chemical_formula_weight         60.06
_chemical_name_common            urea
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source
;
Charge density refinement.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5780(6)
_cell_length_b                   5.5780(6)
_cell_length_c                   4.6860(7)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    123(2)
_cell_volume                     145.80(3)
_computing_cell_refinement       'KM6-CH software'
_computing_data_collection       'KM6-CH software'
_computing_data_reduction        XD_RED
_computing_structure_refinement  VALRAY
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
;
KM6-CH six-circle κ diffractometer operated as standard four-circle
κ diffractometer with detector circle in the vertical plane to profit
from the linear polarization of the synchrotron beam.
;
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.59960(10)
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3942
_diffrn_reflns_theta_full        59.82
_diffrn_reflns_theta_max         59.82
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             64
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_ls_extinction_coef       '0.0000016(3) rad^2'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1661
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1661
_refine_ls_R_factor_all          0.0204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ^2^(Fo^2]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0104
_reflns_number_gt                817
_reflns_number_total             1045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xc5013sup1.cif
_cod_data_source_block           I
_cod_database_code               2019369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+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_occupancy
_atom_site_type_symbol
C 0.0 0.5 0.32821(3) 0.01238(2) Uani 1 C
O 0.0 0.5 0.59634(10) 0.01527(2) Uani 1 O
N 0.14468(7) 0.64468(7) 0.17901(10) 0.02273(3) Uani 1 N
H1 0.2557(4) 0.7557(4) 0.2841(4) 0.0365(6) Uani 1 H
H2 0.1431(4) 0.6431(4) -0.0348(3) 0.0333(5) Uani 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
O 0.01958(4) 0.01958(4) 0.00665(3) 0.00164(8) 0.000 0.000
C 0.01519(4) 0.01519(4) 0.00675(4) -0.00035(6) 0.000 0.000
N 0.02931(6) 0.02931(6) 0.00956(4) -0.01570(7) 0.00002(3) 0.00002(3)
H1 0.0440(11) 0.0440(11) 0.0216(7) -0.0222(8) -0.0031(9) -0.0031(9)
H2 0.0430(10) 0.0430(10) 0.0140(6) -0.0158(8) 0.0019(8) 0.0019(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O C N 121.49(2)
C N H1 119.16(12)
C N H2 120.78(13)
H1 N H2 120.06(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O C 1.2565(5)
C N 1.3384(4)
N H1 1.005(2)
N H2 1.0020(15)
