#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000403.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_5000403
## 'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_chemical_formula_sum                   'C6 H8 O4'
_chemical_formula_moiety                'C6 H8 O4'
_chemical_formula_weight                            144.127
_cell_length_a                                     7.730(5)
_cell_length_b                                     9.836(7)
_cell_length_c                                     9.402(8)
_cell_angle_alpha                                        90
_cell_angle_beta                                  110.03(4)
_cell_angle_gamma                                        90
_cell_volume                                       671.7(9)
_cell_formula_units_Z                                     4
_cell_measurement_reflns_used                            14
_cell_measurement_theta_min                            9.86
_cell_measurement_theta_max                           10.38
_cell_measurement_temperature                           101
_exptl_crystal_colour                   colorless
_exptl_crystal_description              prism
_exptl_crystal_size_max                                0.30
_exptl_crystal_size_mid                                0.30
_exptl_crystal_size_min                                0.25
_exptl_crystal_density_diffrn                         1.425
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                                    304
_exptl_absorpt_coefficient_mu                        0.1137
_exptl_absorpt_correction_type          none
_exptl_absorpt_process_details          none
_exptl_absorpt_correction_T_min         ?
_exptl_absorpt_correction_T_max         ?
_symmetry_cell_setting                  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
           x,y,z
  -x,1/2+y,1/2-z
   x,1/2-y,1/2+z
        -x,-y,-z
_diffrn_radiation_type                  'Mo K\a'
_diffrn_radiation_wavelength                        0.71069
_diffrn_ambient_temperature                             101
_diffrn_measurement_device_type         'refurbished Picker diffractometer'
_diffrn_measurement_method              '\q/2\q scans'
_diffrn_detector_area_resol_mean        ?
_diffrn_reflns_number                                  1191
_diffrn_reflns_av_R_equivalents                       0.687
_diffrn_reflns_theta_min                            3.09941
_diffrn_reflns_theta_max                            24.9817
_diffrn_reflns_theta_full                                 0
_diffrn_measured_fraction_theta_max                       1
_diffrn_measured_fraction_theta_full                      0
_diffrn_reflns_limit_h_min                               -9
_diffrn_reflns_limit_h_max                                2
_diffrn_reflns_limit_k_min                                0
_diffrn_reflns_limit_k_max                               11
_diffrn_reflns_limit_l_min                              -11
_diffrn_reflns_limit_l_max                               11
_diffrn_standards_number                                  4
_diffrn_standards_decay_%                               1.6
_diffrn_standards_interval_count                        401
_reflns_number_total                                   1181
_reflns_number_gt                                       886
_reflns_threshold_expression            F>3.0\s(F)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
  C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
  H H     0     0 'International Tables Vol. IV (1974) Table 2.2B'
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_number_reflns                886
_refine_ls_number_parameters                            124
_refine_ls_hydrogen_treatment           refall
_refine_ls_extinction_coef                    0.0000039(14)
_refine_ls_extinction_method            Zachariasen
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_abs_structure_details        none
_refine_ls_abs_structure_Flack          ?
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_R_factor_gt                               0.0974
_refine_ls_wR_factor_ref                              0.089
_refine_ls_goodness_of_fit_ref                       3.2033
_refine_ls_shift/su_max                                 0.32
_refine_diff_density_max                0.87
_refine_diff_density_min               -0.34
loop_
_atom_site_label
_atom_site_type_symbol
_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_disorder_group
_atom_site_disorder_assembly
  C1  C  0.8358(9)  0.0323(7)  0.1383(8)   0.038(3) Uani 1 0 .
  C2  C  0.8205(8)  0.1636(7)  0.0519(8)   0.035(3) Uani 1 0 .
  O3  O  0.6775(5)  0.2473(4)  0.0361(5) 0.0295(15) Uani 1 0 .
  C4  C  0.5648(8)  0.2331(6)  0.1331(7)   0.028(2) Uani 1 0 .
  C5  C  0.5373(8)  0.0844(6)  0.1638(7)   0.029(2) Uani 1 0 .
  O6  O  0.6628(6) -0.0076(4)  0.1565(5) 0.0369(18) Uani 1 0 .
  O7  O  0.9258(6)  0.1896(5) -0.0109(6) 0.0423(19) Uani 1 0 .
  C8  C  0.3874(9)  0.3047(7)  0.0549(9)   0.035(3) Uani 1 0 .
  O9  O  0.4033(6)  0.0456(5)  0.1909(5) 0.0358(17) Uani 1 0 .
  C10 C 0.9865(10)  0.0361(9)  0.2855(9)   0.045(3) Uani 1 0 .
  H11 H  0.922(10)  -0.061(8)   0.103(9)    0.07(2) Uiso 1 0 .
  H12 H   0.632(6)   0.264(5)   0.234(5)  0.000(11) Uiso 1 0 .
  H13 H   0.419(8)   0.418(7)   0.045(7)  0.041(18) Uiso 1 0 .
  H14 H   0.338(8)   0.279(7)  -0.040(7)  0.034(19) Uiso 1 0 .
  H15 H   0.312(8)   0.298(6)   0.130(7)  0.037(17) Uiso 1 0 .
  H16 H  0.993(10)  -0.045(8)   0.335(8)    0.05(2) Uiso 1 0 .
  H17 H  1.116(11)   0.023(8)   0.272(9)    0.07(2) Uiso 1 0 .
  H18 H  0.948(10)   0.115(8)   0.353(8)    0.06(2) Uiso 1 0 .