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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/30/2003018.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_2003018
loop_
_publ_author_name
Lenstra
Bracke
'Van Dijk'
Maes
Vanhulle
Desseyn
_publ_section_title
;
 Net Intensities: Accuracy Improvement Through a Bayesian Perspective
 on the Measuring Strategy and Their Persistent Lack of Precision. An
 Illustration
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              851
_journal_page_last               858
_journal_paper_doi               10.1107/S0108768198004637
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C4 H6 N2 O2'
_chemical_formula_sum            'C4 H6 N2 O2'
_chemical_formula_weight         114.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 95.87(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.941(3)
_cell_length_b                   10.080(3)
_cell_length_c                   8.282(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      4
_cell_volume                     493.4(3)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1015
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_ls_extinction_method     none
_refine_ls_number_parameters     97
_refine_ls_number_reflns         457
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'counting statistics'
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          457
_reflns_number_total             1015
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu0323.cif
_cod_data_source_block           mu0323a
_cod_original_cell_volume        493.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .2785(3) .0027(2) .1096(3)
O2 .5621(3) .1568(2) .3128(3)
N1 .3552(3) .3374(2) .2296(3)
C2 .1642(4) .3934(3) .1291(4)
C3 -.0360(5) .3046(3) .1308(4)
N4 .0279(3) .1705(2) .0880(3)
C5 .2273(4) .1182(3) .1369(3)
C6 .3997(4) .2073(3) .2352(2)
H1 .459(4) .389(3) .278(3)
H4 -.075(4) .117(3) .032(3)
H21 .127(4) .483(3) .175(3)
H31 -.155(4) .333(2) .048(3)
H22 .203(4) .407(3) .019(3)
H32 -.093(4) .300(3) .237(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 C5 C6 119.2(2) y
O1 C5 N4 123.5(2) y
O2 C6 C5 119.1(2) y
O2 C6 N1 124.9(3) y
N1 C6 C5 116.0(2) y
N4 C5 C6 117.3(3) y
C2 N1 C6 122.8(3) y
C3 N4 C5 122.9(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C5 O1 1.230(4) y
C6 O2 1.215(4) y
C6 N1 1.338(4) y
C5 N4 1.322(4) y
C5 C6 1.532(4) y
C2 C3 1.490(4) y
C2 N1 1.451(4) y
C3 N4 1.458(4) y
N1 HN1 0.87(4) y
N4 HN4 0.90(4) y
C2 H21 1.02(3) y
C2 H22 0.97(3) y
C3 H31 0.98(3) y
C3 H32 0.98(3) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 HN1 O1 2_655 0.87(3) 2.08(3) 2.951 177(3)
N4 HN4 O1 3_555 0.90(3) 2.01(3) 2.906 174(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C5 C6 O2 -15.4(4) y
C3 N4 C5 O1 175.6(2) y
C2 N1 C6 O2 177.1(3) y
O1 C5 C6 N1 165.4(2) y
O2 C6 C5 N4 163.5(2) y
N4 C5 C6 N1 -15.6(3) y
C3 N4 C5 C6 -3.3(4) y
C5 C6 N1 C2 -3.8(4) y
C6 N1 C2 C3 38.6(4) y
N1 C2 C3 N4 -52.6(3) y
C2 C3 N4 C5 37.9(4) y