#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006943.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_2006943 loop_ _publ_author_name 'Avery, Tom D. ' ' Taylor, Dennis K. ' ' Tiekink, Edward R.T. ' _publ_contact_author ; Dr ERT TIEKINK, Department of Chemistry, The University of Adelaide, AUSTRALIA 5005 ; _publ_section_title ; 3,3''-Dimethyl-1,1':4',1''-terphenyl ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 148 _journal_page_last 149 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C20 H18 ' _chemical_formula_sum 'C20 H18' _chemical_formula_weight 258.36 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 114.510(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.983(2) _cell_length_b 10.9080(10) _cell_length_c 9.2640(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 55.0 _cell_measurement_theta_min 53.1 _cell_volume 734.0(2) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ; TEXSAN (Molecular Structure Corporation, 1992) ; _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SIR92 (Burla et al, 1989)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Rigaku AFC6R diffractometer' _diffrn_measurement_method '\w--2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_sigmaI/netI 23.9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1679 _diffrn_reflns_theta_max 75.0 _diffrn_reflns_theta_min 3.0 _diffrn_standards_decay_% -0.45 _diffrn_standards_interval_count 400 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.493 _exptl_absorpt_correction_T_max 0.957 _exptl_absorpt_correction_T_min 0.871 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(De Meulenaer & Tompa, 1965)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.169 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 276 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.22 _refine_diff_density_min -0.17 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.828 _refine_ls_hydrogen_treatment 'H atoms fixed in calculated positions, C-H = 0.97 \%A' _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1142 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .0530 _refine_ls_shift/esd_max 0.0010 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+(0.0125F)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .0680 _reflns_number_gt 1142 _reflns_number_total 1537 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file ln1034.cif _[local]_cod_data_source_block C20H18 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C20 H18 ' _cod_database_code 2006943 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2-x,1/2+y,1/2-z ' -x, -y, -z' 1/2+x,1/2-y,1/2+z 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 C1 .0310(2) -.1024(2) .4211(2) .0447(5) Uani ? ? C1' .0648(2) -.2094(2) .3373(2) .0473(5) Uani ? ? C2 -.0898(3) -.0091(2) .3371(2) .0490(5) Uani ? ? C2' .0671(2) -.1961(2) .1889(2) .0507(5) Uani ? ? C3 -.1200(2) .0911(2) .4151(2) .0497(5) Uani ? ? C3' .1020(3) -.2938(2) .1089(3) .0563(6) Uani ? ? C3" .1050(3) -.2746(2) -.0507(3) .0756(8) Uani ? ? C4' .1342(3) -.4081(2) .1809(3) .0629(6) Uani ? ? C5' .1303(3) -.4238(2) .3270(3) .0666(6) Uani ? ? C6' .0964(3) -.3261(2) .4062(3) .0566(6) Uani ? ? H2 -.1535 -.0145 .2225 .0588 Uiso ? ? H2' .0436 -.1158 .1394 .0609 Uiso ? ? H3 -.2049 .1547 .3541 .0597 Uiso ? ? H3a .1990 -.2149 -.0414 .0907 Uiso ? ? H3b .1321 -.3517 -.0887 .0907 Uiso ? ? H3c -.0142 -.2448 -.1250 .0907 Uiso ? ? H4' .1598 -.4776 .1279 .0755 Uiso ? ? H5' .1517 -.5046 .3750 .0800 Uiso ? ? H6' .0944 -.3384 .5092 .0680 Uiso ? ? 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 C1 .0425(9) .0430(9) .0520(10) -.0010(7) .0231(8) -.0014(7) C1' .0393(9) .0465(9) .0550(10) -.0001(7) .0187(8) -.0040(8) C2 .0510(10) .0499(10) .0450(10) .0017(8) .0194(8) -.0009(8) C2' .0457(9) .0482(10) .0600(10) -.0013(8) .0231(9) -.0039(8) C3 .0484(9) .0475(9) .0540(10) .0064(8) .0217(8) .0022(8) C3' .0440(9) .0610(10) .0650(10) -.0001(9) .0241(9) -.0133(10) C3" .076(2) .084(2) .078(2) .0010(10) .0430(10) -.0190(10) C4' .0560(10) .0550(10) .0730(10) .0084(9) .0211(10) -.0160(10) C5' .0670(10) .0470(10) .076(2) .0105(9) .0200(10) -.0020(10) C6' .0570(10) .0500(10) .0590(10) .0044(8) .0198(9) -.0003(9) 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 C1 C1' . . 1.488(2) no C1 C2 . . 1.396(3) no C1 C3 . 3_556 1.388(3) no C1' C2' . . 1.390(3) no C1' C6' . . 1.399(2) no C2 C3 . . 1.386(2) no C2' C3' . . 1.391(3) no C3' C3" . . 1.504(3) no C3' C4' . . 1.387(3) no C4' C5' . . 1.377(3) no C5' C6' . . 1.383(3) no loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.018 0.009 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; H 0.000 0.000 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -3 -1 2 -2 -1 -1 -3 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1' C1 C2 . 121.0(2) no C1' C1 C3 3_556 121.2(2) no C2 C1 C3 3_556 117.8(2) no C1 C1' C2' . 120.9(2) no C1 C1' C6' . 120.9(2) no C2' C1' C6' . 118.2(2) no C1 C2 C3 . 120.9(2) no C1' C2' C3' . 122.3(2) no C2 C3 C1 3_556 121.3(2) no C2' C3' C3" . 120.4(2) no C2' C3' C4' . 118.1(2) no C3" C3' C4' . 121.5(2) no C3' C4' C5' . 120.6(2) no C4' C5' C6' . 121.0(2) no C1' C6' C5' . 119.8(2) no