#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000642.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_2000642
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1715
_journal_page_last  1717
_publ_section_title
;
1,4-Dibenzoylbenzene
;
loop_
_publ_author_name
 'Kolev, Tsonko'
 'Preut, Hans'
 'Bleckmann, Paul'
 'Juchnovski, Ivan'
_chemical_name_systematic
;
1,4-Dibenzoylbenzene
;
_chemical_formula_moiety  'C20 H14 O2'
_chemical_formula_sum  'C20 H14 O2'
_chemical_formula_weight  286.33
_chemical_melting_point  '440-440.5 K'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 -x,-y,-z
_cell_length_a  6.532(4)
_cell_length_b  7.387(6)
_cell_length_c  8.743(7)
_cell_angle_alpha  70.23(6)
_cell_angle_beta  83.25(6)
_cell_angle_gamma  66.32(5)
_cell_volume  363.5(5)
_cell_formula_units_Z  1
_cell_measurement_reflns_used  40
_cell_measurement_theta_min  7.5
_cell_measurement_theta_max  15.1
_cell_measurement_temperature  293.0(10)
_exptl_crystal_description  plate
_exptl_crystal_colour  colourless
_exptl_crystal_size_max  0.50
_exptl_crystal_size_mid  0.48
_exptl_crystal_size_min  0.26
_exptl_crystal_density_diffrn  1.308
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  150
_exptl_absorpt_coefficient_mu  0.08
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  293.0(10)
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  0.71073
_diffrn_radiation_source  'X-ray tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'Nicolet R3m/V'
_diffrn_measurement_method  \q/2\q
_diffrn_reflns_number  2802
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI  ?
_diffrn_reflns_theta_min  1.5
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  -8
_diffrn_reflns_limit_h_max  6
_diffrn_reflns_limit_k_min  -9
_diffrn_reflns_limit_k_max  9
_diffrn_reflns_limit_l_min  -11
_diffrn_reflns_limit_l_max  11
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_standards_number  6
_diffrn_standards_interval_time  240
_diffrn_standards_decay_%  0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 2 0 1,
 0 2 0,
 0 0 2,
 -2 0-1, 0-2
 0, 0 0-2
_reflns_number_total  1288
_reflns_number_observed  1061
_reflns_observed_criterion  refl_observed_if_F>4.0\s(F)
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_all  ?
_refine_ls_wR_factor_obs  0.062
_refine_ls_goodness_of_fit_all  ?
_refine_ls_goodness_of_fit_obs  0.85
_refine_ls_number_reflns  1061
_refine_ls_number_parameters  101
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'refU'
_refine_ls_weighting_scheme  'calc w=1/[\s^2^(F)+0.004F^2^]'
_refine_ls_shift/esd_max  0.002
_refine_ls_shift/esd_mean  0.0004
_refine_diff_density_max  0.1328
_refine_diff_density_min  -0.1609
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
_refine_ls_abs_structure_details  ?
_refine_ls_abs_structure_Flack  ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 C 0.002 0.002 International_Tables_Vol_IV_Table_2.2B
 H 0 0 International_Tables_Vol_IV_Table_2.2B
 O 0.008 0.006 International_Tables_Vol_IV_Table_2.2B
;
   SHELXTL-Plus,
   SHELX76 (Sheldrick, 1976)
;
;
 PARST (Nardelli, 1983), PLATON (Spek, 1982)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 C(1) 0.6502(3) 0.9157(2) 0.6303(2) .0417 Uani ? ?
 H(1) 0.7539(3) 0.8578(2) 0.7200(2) .0594 Uiso calc C(1)
 C(2) 0.5310(3) 0.8056(2) 0.6115(2) .0410 Uani ? ?
 H(2) 0.5508(3) 0.6714(2) 0.6890(2) .0594 Uiso calc C(2)
 C(3) 0.3813(2) 0.8881(2) 0.4817(2) .0383 Uani ? ?
 C(4) 0.2534(3) 0.7647(2) 0.4680(2) .0428 Uani ? ?
 O(5) 0.1892(2) 0.6640(2) 0.59140(10)
            .0681 Uani ? ?
 C(6) 0.2145(2) 0.7591(2) 0.3054(2) .0401 Uani ? ?
 C(7) 0.0403(3) 0.7057(2) 0.2838(2) .0488 Uani ? ?
 H(7) -0.0596(3) 0.6835(2) 0.3713(2) .0594 Uiso calc C(7)
 C(8) 0.0125(3) 0.6847(3) 0.1368(2) .0575 Uani ? ?
 H(8) -0.1075(3) 0.6479(3) 0.1227(2) .0594 Uiso calc C(8)
 C(9) 0.1574(3) 0.7140(3) 0.0117(2) .0599 Uani ? ?
 H(9) 0.1368(3) 0.6998(3) -0.0900(2) .0594 Uiso calc C(9)
 C(10) 0.3313(3) 0.7654(3) 0.0326(2) .0574 Uani ? ?
 H(10) 0.4327(3) 0.7851(3) -0.0543(2) .0594 Uiso calc C(10)
 C(11) 0.3602(3) 0.7885(2) 0.1783(2) .0474 Uani ? ?
 H(11) 0.4801(3) 0.8259(2) 0.1919(2) .0594 Uiso calc C(11)