#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000501.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_2000501
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
loop_
_publ_author_name
 'Brehin, P.'
 'Kozelka, J.'
 'Bois, C.'
_chemical_formula_moiety  'C5 H4 O4,2(H4 N1)'
_chemical_formula_sum  'C5 H12 N2 O4'
_chemical_formula_weight  164.2
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c n b'
_symmetry_space_group_name_Hall  ?
_cell_length_a  7.7819(8)
_cell_length_b  8.069(2)
_cell_length_c  11.574(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  726.8(4)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  7.5
_cell_measurement_theta_max  8.5
_cell_measurement_temperature  291
_exptl_crystal_description  'Needle'
_exptl_crystal_colour  'Colourless'
_exptl_crystal_size_max  0.4
_exptl_crystal_size_mid  0.25
_exptl_crystal_size_min  0.25
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.50
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  0.12
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.7107
_diffrn_measurement_device  'Enraf-Nonius CAD-4 '
_diffrn_measurement_method  '\w-2\q'
_diffrn_reflns_number  800
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max  ?
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  9
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  9
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  13
_diffrn_standards_number  2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%  0
_reflns_number_total  640
_reflns_number_observed  548
_reflns_observed_criterion  I>=3\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.032
_refine_ls_wR_factor_obs  0.031
_refine_ls_goodness_of_fit_obs  ?
_refine_ls_number_reflns  548
_refine_ls_number_parameters  72
_refine_ls_hydrogen_treatment
          'H atoms refined isotropically with an overall U'
_refine_ls_weighting_scheme  '1'
_refine_ls_shift/esd_max  0.14
_refine_diff_density_max  0.27
_refine_diff_density_min  -0.14
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
_atom_type_scat_source  'CRYSTALS (Carruthers \& Watkin, 1985)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) .1762(2) .2957(2) .69060(10)
         .0251
 O(2) .2936(2) .1747(2) .53820(10)
         .0282
 N(1) -.0399(2) .4862(2) .84530(10)
          .0257
 C(1) .1673(2) .2368(2) .59010(10)
         .0181
 C(2) .0000 .2500 .5254(2) .0162
 C(3) .0159(3) .3401(2) .4109(2) .0260
 H(1a) -.098(3) .424(3) .899(2) .051(3)
 H(1b) -.136(3) .558(3) .811(2) .051(3)
 H(1c) .045(3) .549(3) .879(2) .051(3)
 H(1d) .010(3) .421(3) .782(2) .051(3)
 H(3a) .138(3) .381(3) .391(2) .051(3)
 H(3b) -.080(3) .420(3) .390(2) .051(3)