#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005569.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_2005569 loop_ _publ_author_name 'Swenson, D. C.' 'Davis, C. R.' 'Burton, D. J.' _publ_section_title ; Three 1,4-trans-Substituted Cyclohexanes ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2844 _journal_page_last 2847 _journal_paper_doi 10.1107/S0108270196008104 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C10 H12 F8' _chemical_formula_weight 284.19 _chemical_name_systematic ' ?' _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' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.00 _cell_angle_beta 102.40(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.808(1) _cell_length_b 10.747(2) _cell_length_c 7.929(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 291 _cell_measurement_theta_max 15 _cell_measurement_theta_min 11 _cell_volume 566.60(15) _computing_cell_refinement CAD4_(Enraf-Nonius,_1977) _computing_data_collection CAD4_(Enraf-Nonius,_1977) _computing_data_reduction PROCESS_MolEN_(Fair,_1990) _computing_molecular_graphics ORTEP_(Johnson,_1976) _computing_publication_material CIF_VAX_MolEN_(Fair,_1990) _computing_structure_refinement LSFM_MolEN_(Fair,_1990) _computing_structure_solution Direct_methods_(MULTAN,_Main_et_al.,_1980) _diffrn_ambient_temperature 291 _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 0.023 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5691 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_min 3.25 _diffrn_standards_decay_% 1.60 _diffrn_standards_interval_time 240 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.181 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.67 _exptl_crystal_density_method 'not measured' _exptl_crystal_description tabular _exptl_crystal_F_000 288 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.22 _refine_diff_density_min -0.05 _refine_ls_abs_structure_details ; ? ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.008 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 106 _refine_ls_number_reflns 1074 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.034 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w= [\s~F^2^~ + (0.02F)^2^ + 0.1]^-1^ (Killian & Lawrence, 1969)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.044 _reflns_number_observed 1074 _reflns_number_total 1634 _reflns_observed_criterion >2.0\s(I) _cod_data_source_file bk1152.cif _cod_data_source_block III _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w= [\s~F^2^~ + (0.02F)^2^ + 0.1]^-1^ (Killian & Lawrence, 1969)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w= [\s~F^2^~ + (0.02F)^2^ + 0.1]^-1^ (Killian & Lawrence, 1969)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 566.6(3) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2005569 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2-y,1/2+z -1/2-x,-1/2+y,-1/2-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 F4 0.1000(7) 0.0597(5) 0.0940(7) -0.0327(5) 0.0127(6) -0.0145(5) F5C 0.0750(6) 0.1092(7) 0.0497(4) -0.0071(6) 0.0201(4) -0.0299(5) F5A 0.0547(4) 0.1050(7) 0.0722(5) 0.0203(5) 0.0267(4) -0.0137(5) F5B 0.0997(6) 0.0848(7) 0.0757(5) -0.0087(6) 0.0533(4) 0.0119(5) C1 0.0315(5) 0.0496(7) 0.0445(6) 0.0003(5) 0.0073(5) -0.0049(6) C2 0.0365(5) 0.0405(6) 0.0351(5) -0.0004(5) 0.0104(4) -0.0025(5) C3 0.0387(6) 0.0517(7) 0.0360(6) 0.0021(6) 0.0034(5) -0.0064(6) C4 0.0626(8) 0.0417(7) 0.0560(7) -0.0037(7) 0.0164(6) -0.0026(7) C5 0.0505(7) 0.0618(8) 0.0471(6) 0.0012(7) 0.0185(5) -0.0063(7) 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 F4 0.5963(2) 0.2848(1) 0.6547(2) 0.0858(4) Uani F5A 0.1316(1) 0.1619(1) 0.7138(1) 0.0753(3) Uani F5B 0.2686(2) -0.0056(1) 0.8266(1) 0.0816(3) Uani F5C 0.4153(2) 0.1686(1) 0.8945(1) 0.0769(3) Uani C1 0.2802(2) 0.0143(1) 0.4687(2) 0.0420(3) Uani C2 0.4168(2) 0.0897(1) 0.6134(2) 0.0370(3) Uani C3 0.6172(2) 0.0213(1) 0.6775(2) 0.0428(3) Uani C4 0.4466(2) 0.2195(1) 0.5436(2) 0.0529(4) Uani C5 0.3094(2) 0.1035(2) 0.7620(2) 0.0520(4) Uani H1A 0.164(2) 0.061(1) 0.422(2) 0.056(4) Uiso H1B 0.239(2) -0.062(1) 0.520(2) 0.050(4) Uiso H3B 0.592(2) -0.053(1) 0.742(2) 0.052(4) Uiso H3A 0.707(2) 0.070(2) 0.759(2) 0.061(5) Uiso H4B 0.487(2) 0.215(2) 0.431(2) 0.060(5) Uiso H4A 0.326(2) 0.273(2) 0.527(2) 0.066(5) Uiso 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 C2 C1 C3 . . 2_656 113.30(10) yes C2 C1 H1A . . . 110.0(10) no C2 C1 H1B . . . 108.0(9) no C3 C1 H1A 2_656 . . 109.0(10) no C3 C1 H1B 2_656 . . 108.8(9) no H1A C1 H1B . . . 108.0(10) no C1 C2 C3 . . . 110.20(10) yes C1 C2 C4 . . . 108.40(10) yes C1 C2 C5 . . . 108.30(10) yes C3 C2 C4 . . . 112.20(10) yes C3 C2 C5 . . . 109.30(10) yes C4 C2 C5 . . . 108.30(10) yes C1 C3 C2 . 2_656 2_656 112.80(10) yes C1 C3 H3B 2_656 . . 110.0(10) no C1 C3 H3A 2_656 . . 109.0(10) no C2 C3 H3B . . . 108.0(10) no C2 C3 H3A . . . 111.0(10) no H3B C3 H3A . . . 105.0(10) no F4 C4 C2 . . . 111.60(10) yes F4 C4 H4B . . . 107.0(10) no F4 C4 H4A . . . 106.0(10) no C2 C4 H4B . . . 112.0(10) no C2 C4 H4A . . . 114.0(10) no H4B C4 H4A . . . 107.0(10) no F5A C5 F5B . . . 105.70(10) yes F5A C5 C2 . . . 112.20(10) yes F5B C5 C2 . . . 112.70(10) yes F5C C5 F5A . . . 106.30(10) yes F5C C5 F5B . . . 106.30(10) yes F5C C5 C2 . . . 113.10(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F4 C4 . 1.386(2) yes F5A C5 . 1.344(2) yes F5B C5 . 1.333(2) yes F5C C5 . 1.337(2) yes C1 C2 . 1.543(2) yes C1 C3 2_656 1.525(2) yes C1 H1A . 0.94(2) no C1 H1B . 0.98(2) no C2 C3 . 1.537(2) yes C2 C4 . 1.530(2) yes C2 C5 . 1.522(2) yes C3 H3B . 0.98(2) no C3 H3A . 0.95(2) no C4 H4B . 0.99(2) no C4 H4A . 0.98(2) no 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_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag H1A C1 C2 C3 . -174.0(10) no H1A C1 C2 C4 . -51.0(10) no H1A C1 C2 C5 . 66.0(10) no H1B C1 C2 C3 . 68.0(10) no H1B C1 C2 C4 . -169.0(10) no H1B C1 C2 C5 . -51.0(10) no C3 C1 C2 C3 2_656 -52.60(10) no C3 C1 C2 C4 2_656 70.60(10) no C3 C1 C2 C5 2_656 -172.10(10) no C1 C2 C3 H3B . -70.0(10) no C1 C2 C3 H3A . 175.0(10) no C4 C2 C3 H3B . 169.0(10) no C4 C2 C3 H3A . 54.0(10) no C5 C2 C3 H3B . 49.0(10) no C5 C2 C3 H3A . -66.0(10) no C1 C2 C4 F4 . -168.90(10) no C1 C2 C4 H4B . -50.0(10) no C1 C2 C4 H4A . 71.0(10) no C3 C2 C4 F4 . -47.0(2) no C3 C2 C4 H4B . 72.0(10) no C3 C2 C4 H4A . -167.0(10) no C5 C2 C4 F4 . 73.8(2) no C5 C2 C4 H4B . -167.0(10) no C5 C2 C4 H4A . -46.0(10) no C1 C2 C5 F5C . -179.60(10) no C1 C2 C5 F5A . -59.4(2) no C1 C2 C5 F5B . 59.8(2) no C3 C2 C5 F5C . 60.3(2) no C3 C2 C5 F5A . -179.50(10) no C3 C2 C5 F5B . -60.2(2) no C4 C2 C5 F5C . -62.3(2) no C4 C2 C5 F5A . 58.0(2) no C4 C2 C5 F5B . 177.20(10) no