Oxacyclohexane-2,6-dione (glutaric anhydride)
Stefanowicz, Piotr; Jaremko, Mariusz; Jaremko, Łukasz; Lis, Tadeusz; Acta Crystallographica Section E 63 (2007) o3431–o3431; doi:10.1107/S1600536807032977

data_2214563
_publ_contact_author_address
; Faculty of Chemistry
  University of Wroc\/law
  14 Joliot-Curie Street
  50-383 Wroc\/law
  Poland
;
_publ_contact_author_email       jaremko@gmail.com
_publ_contact_author_name        \/Lukasz'Jaremko
_publ_contact_author_phone       4869267950
_publ_section_title
;
 Oxacyclohexane-2,6-dione (glutaric anhydride)
;
_journal_coeditor_code           BX2098
_journal_date_accepted           2007-07-05
_journal_date_recd_electronic    2007-07-03
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3431
_journal_page_last               o3431
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807032977
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H6 O3'
_chemical_formula_moiety         'C5 H6 O3'
_chemical_formula_sum            'C5 H6 O3'
_chemical_formula_weight         114.10
_chemical_name_common            'glutaric anhydride'
_chemical_name_systematic        Oxacyclohexane-2,6-dione
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.410(4)
_cell_length_b                   7.520(6)
_cell_length_c                   13.180(8)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      3.12
_cell_volume                     536.2(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003) and XP (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'KUMA KM-4 CCD \k-geometry diffractometer'
_diffrn_measurement_method       '\w and \f'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3600
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                668
_reflns_number_total             774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx2098.cif
_cod_data_source_block           I
_cod_database_code               2214563
_cod_database_fobs_code          2214563