#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006329.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_2006329 loop_ _publ_author_name 'Swenson, Dale C.' 'Morken, Peter A.' 'Burton, Donald J.' _publ_section_title ; Three trans-Diphenylperfluorotrienes ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 946 _journal_page_last 950 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C18 F16' _chemical_formula_weight 520.18 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source International_Tables_for_Xray_Crystallography _cell_angle_alpha 123.780(10) _cell_angle_beta 102.660(10) _cell_angle_gamma 94.080(10) _cell_formula_units_Z 1 _cell_length_a 5.7009(8) _cell_length_b 10.509(2) _cell_length_c 9.420(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 17 _cell_measurement_theta_min 10 _cell_volume 444.53(16) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1977)' _computing_data_reduction PROCESS_MolEN_(Fair,_1990) _computing_molecular_graphics ORTEPII_(Johnson,_1976) _computing_publication_material CIF_VAX_MolEN _computing_structure_refinement LSFM_MolEN _computing_structure_solution direct_methods_(MULTAN;_Main_et_al.,_1980) _diffrn_ambient_temperature 293 _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method \q/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 7799 _diffrn_reflns_theta_max 35 _diffrn_reflns_theta_min 2.35 _diffrn_standards_decay_% 9.06 _diffrn_standards_interval_time 240 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.223 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.94 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 252 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.28 _refine_diff_density_min 0.05 _refine_ls_abs_structure_details ; ? ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.031 _refine_ls_hydrogen_treatment H_atoms_not_included _refine_ls_matrix_type full _refine_ls_number_parameters 154 _refine_ls_number_reflns 1395 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.000 _refine_ls_R_factor_obs .053 _refine_ls_shift/esd_max 0.003 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs .061 _reflns_number_observed 1395 _reflns_number_total 3900 _reflns_observed_criterion >2.0\s(I) _[local]_cod_data_source_file pa1195.cif _[local]_cod_data_source_block 1 _cod_original_cell_volume 444.5(4) _cod_database_code 2006329 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-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 C1 .4228(5) .4924(3) .4356(3) .0535(9) Uani ? C2 .2596(5) .4775(3) .3014(3) .0497(8) Uani ? C3 .1523(5) .3240(2) .1218(3) .0458(7) Uani ? C4 -.0619(5) .2236(3) .0813(3) .0514(8) Uani ? C5 -.1633(6) .0818(3) -.0865(3) .0560(9) Uani ? C6 -.0516(6) .0381(3) -.2150(3) .0576(9) Uani ? C7 .1600(6) .1340(3) -.1797(3) .0572(9) Uani ? C8 .2606(5) .2760(3) -.0119(3) .0510(8) Uani ? C9 .1757(6) .6178(3) .3253(4) .0670(10) Uani ? F4 -.1745(4) .2626(2) .2050(2) .0756(7) Uani ? F5 -.3682(4) -.0139(2) -.1207(2) .0847(8) Uani ? F6 -.1493(4) -.0997(2) -.3760(2) .0874(8) Uani ? F7 .2705(4) .0923(2) -.3050(2) .0871(8) Uani ? F8 .4677(3) .3676(2) .0201(2) .0755(7) Uani ? F9A .2829(5) .7482(2) .4857(3) .1021(9) Uani ? F9B .2174(6) .6399(2) .2067(3) .1240(10) Uani ? F9C -.0613(4) .6011(2) .2976(4) .1220(10) Uani ? 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 .0540(10) .0510(10) .0423(9) .0100(10) .0060(10) .0234(7) C2 .0500(10) .0480(10) .0377(8) .0110(10) .0032(9) .0215(6) C3 .0500(10) .0431(8) .0392(8) .0118(9) .0041(9) .0243(6) C4 .0550(10) .0540(10) .0446(8) .0150(10) .0137(9) .0294(6) C5 .053(2) .0500(10) .0550(10) .0050(10) .0050(10) .0298(7) C6 .067(2) .0460(10) .0410(10) .0130(10) .0040(10) .0192(7) C7 .072(2) .0590(10) .0444(9) .0250(10) .0220(10) .0297(7) C8 .0500(10) .0530(9) .0520(9) .0130(10) .0120(10) .0335(6) C9 .075(2) .0500(10) .0520(10) .0170(10) .0010(10) .0229(8) F4 .0770(10) .0831(9) .0615(6) .0109(9) .0296(7) .0376(5) F5 .0730(10) .0719(9) .0823(9) -.0103(9) .0105(9) .0375(6) F6 .1050(10) .0566(9) .0495(8) .0070(10) .0050(10) .0099(7) F7 .1090(10) .0870(10) .0621(7) .0280(10) .0433(7) .0360(6) F8 .0680(10) .0769(8) .0772(7) .0051(8) .0232(7) .0436(5) F9A .112(2) .0501(8) .0760(10) .0165(9) -.0140(10) .0130(7) F9B .201(2) .1064(8) .1179(9) .0770(10) .0620(10) .0877(5) F9C .0720(10) .0739(9) .161(2) .0276(8) -.0040(10) .0470(10) 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 . 2_666 1.252(6) yes C1 C2 . . 1.316(4) yes C2 C3 . . 1.486(4) yes C2 C9 . . 1.494(4) yes C3 C4 . . 1.384(4) ? C3 C8 . . 1.378(4) ? C4 C5 . . 1.383(4) ? C4 F4 . . 1.331(3) ? C5 C6 . . 1.358(5) ? C5 F5 . . 1.336(4) ? C6 C7 . . 1.364(5) ? C6 F6 . . 1.335(3) ? C7 C8 . . 1.383(4) ? C7 F7 . . 1.331(4) ? C8 F8 . . 1.331(4) ? C9 F9A . . 1.307(4) ? C9 F9B . . 1.326(4) ? C9 F9C . . 1.298(4) ? 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 _geom_angle_publ_flag C1 C1 C2 2_666 179.4(4) yes C1 C2 C3 . 122.5(3) yes C1 C2 C9 . 120.2(3) yes C3 C2 C9 . 117.2(2) yes C2 C3 C4 . 121.3(3) ? C2 C3 C8 . 121.5(3) ? C4 C3 C8 . 117.2(3) ? C3 C4 C5 . 121.3(3) ? C3 C4 F4 . 120.1(3) ? C5 C4 F4 . 118.6(3) ? C4 C5 C6 . 120.0(3) ? C4 C5 F5 . 119.9(3) ? C6 C5 F5 . 120.1(3) ? C5 C6 C7 . 120.3(3) ? C5 C6 F6 . 119.6(3) ? C7 C6 F6 . 120.1(3) ? C6 C7 C8 . 119.6(3) ? C6 C7 F7 . 120.7(3) ? C8 C7 F7 . 119.7(3) ? C3 C8 C7 . 121.7(3) ? C3 C8 F8 . 119.7(3) ? C7 C8 F8 . 118.7(3) ? C2 C9 F9A . 113.2(3) ? C2 C9 F9B . 111.3(3) ? C2 C9 F9C . 112.4(3) ? F9A C9 F9B . 107.9(3) ? F9A C9 F9C . 106.9(3) ? F9B C9 F9C . 104.7(3) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C1 C2 C3 C4 90.06(0.40) C1 C2 C3 C8 -90.47(0.40) C9 C2 C3 C4 -90.26(0.37) C9 C2 C3 C8 89.22(0.37) C1 C2 C9 F9A 1.05(0.46) C1 C2 C9 F9B 122.71(0.32) C1 C2 C9 F9C -120.18(0.33) C3 C2 C9 F9A -178.64(0.28) C3 C2 C9 F9B -56.99(0.39) C3 C2 C9 F9C 60.12(0.36) C2 C3 C4 C5 179.17(0.29) C2 C3 C4 F4 -0.98(0.45) C8 C3 C4 C5 -0.33(0.47) C8 C3 C4 F4 179.52(0.27) C2 C3 C8 C7 -179.31(0.29) C2 C3 C8 F8 0.85(0.45) C4 C3 C8 C7 0.19(0.46) C4 C3 C8 F8 -179.65(0.28) C3 C4 C5 C6 0.42(0.50) C3 C4 C5 F5 178.90(0.29) F4 C4 C5 C6 -179.43(0.30) F4 C4 C5 F5 -0.96(0.47) C4 C5 C6 C7 -0.35(0.52) C4 C5 C6 F6 179.33(0.30) F5 C5 C6 C7 -178.83(0.31) F5 C5 C6 F6 0.85(0.49) C5 C6 C7 C8 0.21(0.52) C5 C6 C7 F7 -179.89(0.31) F6 C6 C7 C8 -179.47(0.30) F6 C6 C7 F7 0.44(0.51) C6 C7 C8 C3 -0.13(0.47) C6 C7 C8 F8 179.71(0.30) F7 C7 C8 C3 179.97(0.46) F7 C7 C8 F8 -0.19(0.47)