#------------------------------------------------------------------------------
#$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176451 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/04/5000403.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
_chemical_formula_moiety         'C6 H8 O4'
_chemical_formula_sum            'C6 H8 O4'
_chemical_formula_weight         144.127
_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'
_cell_angle_alpha                90
_cell_angle_beta                 110.03(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.730(5)
_cell_length_b                   9.836(7)
_cell_length_c                   9.402(8)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    101
_cell_measurement_theta_max      10.38
_cell_measurement_theta_min      9.86
_cell_volume                     671.7(9)
_diffrn_ambient_temperature      101
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.687
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1191
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9817
_diffrn_reflns_theta_min         3.09941
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 401
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.1137
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0000039(14)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   3.2033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         886
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.32
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.03F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                886
_reflns_number_total             1181
_reflns_threshold_expression     F>3.0σ(F)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000403
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
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 .
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'
