#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005568.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_2005568 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 H14 F6' _chemical_formula_weight 248.21 _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.00 _cell_angle_beta 98.54(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.807(3) _cell_length_b 11.447(3) _cell_length_c 10.644(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 291 _cell_measurement_theta_max 16 _cell_measurement_theta_min 9 _cell_volume 1061.2(6) _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 0.031 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 5474 _diffrn_reflns_theta_max 35 _diffrn_reflns_theta_min 2.94 _diffrn_standards_decay_% 0.28 _diffrn_standards_interval_time 240 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.157 _exptl_absorpt_correction_T_max 0.998 _exptl_absorpt_correction_T_min 0.957 _exptl_absorpt_correction_type 'empirical, \y scans (MolEN; Fair, 1990)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.55 _exptl_crystal_density_method 'not measured' _exptl_crystal_description tabular _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.32 _refine_diff_density_min -0.03 _refine_ls_abs_structure_details ; ? ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.088 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1070 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.038 _refine_ls_shift/esd_max 0.02 _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 0.049 _reflns_number_observed 1070 _reflns_number_total 2323 _reflns_observed_criterion >2.0\s(I) _cod_data_source_file bk1152.cif _cod_data_source_block II _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 1061.1(9) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2005568 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y,1/2+z -x,+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 F4A 0.0598(6) 0.0710(7) 0.0357(5) 0.0078(6) 0.0067(4) 0.0011(5) F4B 0.0469(5) 0.0728(7) 0.0673(6) -0.0135(5) 0.0169(5) 0.0018(6) F5 0.0525(5) 0.0654(6) 0.0580(6) 0.0201(5) -0.0090(5) 0.0093(6) C1 0.0311(6) 0.0311(6) 0.0442(7) -0.0004(6) 0.0046(5) 0.0038(7) C2 0.0277(5) 0.0357(6) 0.0318(6) 0.0028(6) 0.0026(5) 0.0003(6) C3 0.0355(6) 0.0301(7) 0.0491(8) 0.0030(6) 0.0028(6) -0.0040(7) C4 0.0371(7) 0.0483(9) 0.0409(7) 0.0048(7) 0.0042(6) 0.0008(8) C5 0.0360(7) 0.0463(8) 0.0397(7) 0.0022(7) -0.0025(6) 0.0005(8) 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 F4A 0.6985(1) 0.3745(1) 0.00942(9) 0.0556(3) Uani F4B 0.8645(1) 0.4724(1) 0.1401(1) 0.0615(3) Uani F5 0.8559(1) 0.2745(1) 0.3753(1) 0.0604(3) Uani C1 0.5669(2) 0.4845(1) 0.2110(1) 0.0356(3) Uani C2 0.6659(2) 0.3736(1) 0.2281(1) 0.0319(3) Uani C3 0.5644(2) 0.2636(1) 0.2085(2) 0.0386(4) Uani C4 0.7768(2) 0.3728(2) 0.1312(2) 0.0423(4) Uani C5 0.7627(2) 0.3749(2) 0.3595(2) 0.0415(4) Uani H1A 0.631(2) 0.557(1) 0.228(2) 0.039(4) Uiso H1B 0.525(2) 0.494(1) 0.126(1) 0.031(4) Uiso H3A 0.628(2) 0.194(1) 0.222(2) 0.046(5) Uiso H3B 0.517(2) 0.258(1) 0.122(2) 0.039(5) Uiso H4 0.844(2) 0.305(2) 0.132(2) 0.048(5) Uiso H5A 0.837(2) 0.443(1) 0.364(1) 0.039(5) Uiso H5B 0.696(2) 0.372(2) 0.437(2) 0.050(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_3 _geom_angle _geom_angle_publ_flag C1 C1 C2 4_656 . 113.70(10) yes C1 C1 H1A 4_656 . 111.0(10) no C1 C1 H1B 4_656 . 108.0(10) no C2 C1 H1A . . 111.0(10) no C2 C1 H1B . . 110.0(10) no H1A C1 H1B . . 102.0(10) no C1 C2 C3 . . 110.60(10) yes C1 C2 C4 . . 109.60(10) yes C1 C2 C5 . . 109.30(10) yes C3 C2 C4 . . 108.70(10) yes C3 C2 C5 . . 111.50(10) yes C4 C2 C5 . . 107.10(10) yes C2 C3 C3 . 4_656 112.60(10) yes C2 C3 H3A . . 110.0(10) no C2 C3 H3B . . 110.0(10) no C3 C3 H3A 4_656 . 112.0(10) no C3 C3 H3B 4_656 . 107.0(10) no H3A C3 H3B . . 105(2) no F4A C4 F4B . . 104.50(10) yes F4A C4 C2 . . 110.80(10) yes F4A C4 H4 . . 104.0(10) no F4B C4 C2 . . 111.00(10) yes F4B C4 H4 . . 109.0(10) no C2 C4 H4 . . 117.0(10) no F5 C5 C2 . . 109.80(10) yes F5 C5 H5A . . 105.0(10) no F5 C5 H5B . . 105.0(10) no C2 C5 H5A . . 108.0(10) no C2 C5 H5B . . 114.0(10) no H5A C5 H5B . . 114.0(10) no 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 F4A C4 . 1.375(2) yes F4B C4 . 1.372(2) yes F5 C5 . 1.407(2) yes C1 C1 4_656 1.538(3) yes C1 C2 . 1.536(2) yes C1 H1A . 1.00(2) no C1 H1B . 0.93(2) no C2 C3 . 1.541(2) yes C2 C4 . 1.523(2) yes C2 C5 . 1.526(2) yes C3 C3 4_656 1.538(4) yes C3 H3A . 0.97(2) no C3 H3B . 0.96(2) no C4 H4 . 0.97(2) no C5 H5A . 1.02(2) no C5 H5B . 1.08(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_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag H1A C1 C2 C3 . . 177.0(10) no H1A C1 C2 C4 . . -63.0(10) no H1A C1 C2 C5 . . 54.0(10) no H1B C1 C2 C3 . . -70.0(10) no H1B C1 C2 C4 . . 50.0(10) no H1B C1 C2 C5 . . 167.0(10) no C1 C1 C2 C3 4_656 . 50.6(2) no C1 C1 C2 C4 4_656 . 170.40(10) no C1 C1 C2 C5 4_656 . -72.50(10) no C1 C2 C3 H3A . . -178.0(10) no C1 C2 C3 H3B . . 67.0(10) no C1 C2 C3 C3 . 4_656 -52.9(2) no C4 C2 C3 H3A . . 62.0(10) no C4 C2 C3 H3B . . -53.0(10) no C4 C2 C3 C3 . 4_656 -173.20(10) no C5 C2 C3 H3A . . -56.0(10) no C5 C2 C3 H3B . . -171.0(10) no C5 C2 C3 C3 . 4_656 69.0(2) no C1 C2 C4 F4A . . -60.0(2) no C1 C2 C4 F4B . . 55.7(2) no C1 C2 C4 H4 . . -179.0(10) no C3 C2 C4 F4A . . 61.0(2) no C3 C2 C4 F4B . . 176.70(10) no C3 C2 C4 H4 . . -58.0(10) no C5 C2 C4 F4A . . -178.50(10) no C5 C2 C4 F4B . . -62.8(2) no C5 C2 C4 H4 . . 63.0(10) no C1 C2 C5 F5 . . -179.00(10) no C1 C2 C5 H5A . . -64.0(10) no C1 C2 C5 H5B . . 64.0(10) no C3 C2 C5 F5 . . 58.4(2) no C3 C2 C5 H5A . . 173.0(10) no C3 C2 C5 H5B . . -59.0(10) no C4 C2 C5 F5 . . -60.4(2) no C4 C2 C5 H5A . . 54.0(10) no C4 C2 C5 H5B . . -178.0(10) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 15656332