1,4-Dibenzoylbenzene
Kolev, T.; Preut, H.; Bleckmann, P.; Juchnovski, I.; Acta Crystallographica Section C 48 (1992) 1715–1717; doi:10.1107/S0108270192006887

data_2000642
_publ_contact_author
;
       Dr. Hans Preut
       Fachbereich Chemie Universit\"at Dortmund
       Postfach 500500
       Otto-Hahn-Strasse 6
       D-4600 Dortmund 50
       Germany
;
_publ_section_title
;
 1,4-Dibenzoylbenzene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1715
_journal_page_last               1717
_journal_paper_doi               10.1107/S0108270192006887
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H14 O2'
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.33
_chemical_melting_point          440.2(3)
_chemical_name_systematic
;
1,4-Dibenzoylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
;
     text program nroff under UNIX
;
_cell_angle_alpha                70.23(6)
_cell_angle_beta                 83.25(6)
_cell_angle_gamma                66.32(5)
_cell_formula_units_Z            1
_cell_length_a                   6.532(4)
_cell_length_b                   7.387(6)
_cell_length_c                   8.743(7)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      7.5
_cell_volume                     363.5(5)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software, release 4.11'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_publication_material
;
    PARST (Nardelli, 1983), PLATON (Spek, 1982)
;
_computing_structure_refinement
;
   SHELXTL-Plus,
   SHELX76 (Sheldrick, 1976)
;
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2802
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             150
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.1328
_refine_diff_density_min         -0.1609
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.004F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1061
_reflns_number_total             1288
_reflns_observed_criterion       refl_observed_if_F>4.0\s(F)
_cod_data_source_file            al1018.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '440-440.5 K' was changed to
'440.2(3)' - the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '440-440.5 K' was changed to
'440.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.004F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2000642