2,6-Dibenzoyl-1,4-benzoquinone
Kumar Biradha; Michael J. Zaworotko; Ashwini Nangia; Gautam R. Desiraju; Acta Crystallographica Section C 53 (1997) 1653–1655; doi:10.1107/S0108270197007579

data_2006669
_publ_section_title
;
 2,6-Dibenzoyl-1,4-benzoquinone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1653
_journal_page_last               1655
_journal_paper_doi               10.1107/S0108270197007579
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H12 O4'
_chemical_formula_sum            'C20 H12 O4'
_chemical_formula_weight         316.30
_chemical_melting_point          436
_chemical_name_systematic
;
 2,6-Dibenzoyl-1,4-benzoquinone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.1928(5)
_cell_length_b                   20.405(2)
_cell_length_c                   29.517(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      1.38
_cell_volume                     3127.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990b)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11866
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      1.340
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1448
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                1428
_reflns_number_total             2263
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1318.cif
_cod_data_source_block           dbq2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '436K' was changed to '436' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006669