#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$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 440.2(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_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 _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 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2000642 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 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_ _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_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_ _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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_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 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_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