#------------------------------------------------------------------------------ #$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $ #$Revision: 665 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000642.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_2000642 loop_ _publ_author_name 'Kolev, T.' 'Preut, H.' 'Bleckmann, P.' 'Juchnovski, I.' _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_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 '440-440.5 K' _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_scheme 'calc w=1/[\s^2^(F)+0.004F^2^]' _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) _[local]_cod_data_source_file al1018.cif _[local]_cod_data_source_block default loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 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 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 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) 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 C(1) 457(8) 428(8) 369(8) -125(6) -23(6) -167.00 C(2) 521(9) 369(8) 352(8) -114(6) 22(6) -189.00 C(3) 429(8) 404(8) 353(7) -159(6) 58(6) -179.00 C(4) 442(8) 459(8) 416(8) -131(6) 40(7) -223.00 O(5) 879(10) 944(10) 435(7) -133(6) 100(6) -659.00 C(6) 458(9) 371(8) 420(8) -140(6) 34(6) -198.00 C(7) 485(9) 507(9) 537(9) -192(7) 28(7) -237.00 C(8) 547(10) 579(10) 689(11) -260(9) -95(9) -230.00 C(9) 778(12) 559(10) 507(10) -247(8) -89(9) -211.00 C(10) 750(12) 608(10) 452(9) -242(8) 146(8) -325.00 C(11) 543(10) 495(9) 483(9) -207(7) 96(7) -279.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) . . 1.387(3) yes C(1) C(3a) . . 1.396(2) yes C(2) C(3) . . 1.390(3) yes C(3) C(4) . . 1.500(3) yes C(4) O(5) . . 1.222(2) yes C(4) C(6) . . 1.490(3) yes C(6) C(7) . . 1.395(3) yes C(6) C(11) . . 1.394(2) yes C(7) C(8) . . 1.386(3) yes C(8) C(9) . . 1.378(3) yes C(9) C(10) . . 1.382(4) yes C(10) C(11) . . 1.385(3) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(2) C(1) C(3a) . . . 119.8(3) yes C(1) C(2) C(3) . . . 120.6(3) yes C(2) C(3) C(1a) . . . 119.6(3) yes C(2) C(3) C(4) . . . 118.7(3) yes C(4) C(3) C(1a) . . . 121.7(3) yes C(3) C(4) C(6) . . . 119.8(3) yes C(3) C(4) O(5) . . . 119.4(3) yes O(5) C(4) C(6) . . . 120.8(3) yes C(4) C(6) C(11) . . . 121.2(3) yes C(4) C(6) C(7) . . . 119.4(2) yes C(7) C(6) C(11) . . . 119.1(3) yes C(6) C(7) C(8) . . . 120.0(3) yes C(7) C(8) C(9) . . . 120.5(3) yes C(8) C(9) C(10) . . . 119.8(3) yes C(9) C(10) C(11) . . . 120.3(3) yes C(6) C(11) C(10) . . . 120.2(3) yes C(3) C(1a) C(2a) . . . 119.8(3) yes