#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/63/2216373.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_2216373
loop_
_publ_author_name
'Betz, Richard'
'Klüfers, Peter'
_publ_section_title
;
 1,3-Benzodioxol-2-one
;
_journal_coeditor_code           CI2515
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4713
_journal_page_last               o4713
_journal_paper_doi               10.1107/S1600536807058096
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H4 O3'
_chemical_formula_moiety         'C7 H4 O3'
_chemical_formula_sum            'C7 H4 O3'
_chemical_formula_weight         136.10
_chemical_name_systematic
;
1,3-Benzodioxol-2-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.053(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.224(3)
_cell_length_b                   8.9132(14)
_cell_length_c                   6.9636(14)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4972
_cell_measurement_theta_min      3.7866
_cell_volume                     570.1(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1617
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                492
_reflns_number_total             654
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2515.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216373
_cod_database_fobs_code          2216373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.0000 0.44258(14) 0.2500 0.0311(4) Uani d S 1
O O2 0.11806(9) 0.22115(9) 0.28638(13) 0.0204(3) Uani d . 1
C C1 0.0000 0.3090(2) 0.2500 0.0213(4) Uani d S 1
C C2 0.07241(13) 0.07251(13) 0.27193(18) 0.0160(3) Uani d . 1
C C3 0.15072(14) -0.05641(13) 0.29563(19) 0.0197(3) Uani d . 1
H H3 0.2508 -0.0554 0.3260 0.025(3) Uiso calc R 1
C C4 0.07345(13) -0.18920(14) 0.27216(19) 0.0209(3) Uani d . 1
H H4 0.1221 -0.2823 0.2867 0.025(3) Uiso calc R 1
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
O1 0.0363(8) 0.0159(8) 0.0426(8) 0.000 0.0187(7) 0.000
O2 0.0180(5) 0.0165(5) 0.0274(5) -0.0010(4) 0.0107(4) 0.0002(4)
C1 0.0212(10) 0.0224(11) 0.0207(9) 0.000 0.0097(8) 0.000
C2 0.0193(6) 0.0152(7) 0.0144(5) -0.0033(5) 0.0083(5) -0.0009(4)
C3 0.0174(6) 0.0221(7) 0.0200(6) 0.0030(5) 0.0087(5) 0.0000(5)
C4 0.0251(7) 0.0166(7) 0.0221(6) 0.0038(5) 0.0114(6) 0.0008(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 O2 C2 . . 106.92(10)
O1 C1 O2 . . 124.98(7)
O2 C1 O2 2 . 110.04(15)
C3 C2 C2 . 2 122.89(7)
C3 C2 O2 . . 129.05(11)
C2 C2 O2 2 . 108.06(6)
C2 C3 C4 . . 115.34(12)
C2 C3 H3 . . 122.3
C4 C3 H3 . . 122.3
C3 C4 C4 . 2 121.77(7)
C3 C4 H4 . . 119.1
C4 C4 H4 2 . 119.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C1 . 1.191(2)
O2 C1 . 1.3660(13)
O2 C2 . 1.3935(15)
C2 C3 . 1.3684(17)
C2 C2 2 1.374(2)
C3 C4 . 1.3922(17)
C3 H3 . 0.95
C4 C4 2 1.394(3)
C4 H4 . 0.95
