#------------------------------------------------------------------------------ #$Date: 2013-02-06 11:36:03 +0200 (Wed, 06 Feb 2013) $ #$Revision: 73000 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/68/4116822.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4116822 loop_ _publ_author_name 'Venkat R. Thalladi' 'Hans-Christoph Weiss' 'Dieter Bl\"aser' 'Roland Boese' 'Ashwini Nangia' 'Gautam R. Desiraju' _publ_section_title ; C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8702 _journal_page_last 8710 _journal_volume 120 _journal_year 1998 _chemical_compound_source Aldrich _chemical_formula_moiety 'C6 H3 F3' _chemical_formula_sum 'C6 H3 F3' _chemical_formula_weight 132.08 _chemical_melting_point 267.5 _chemical_name_common 1,3,5-trifluorobenzene _chemical_name_systematic 1,3,5-trifluorobenzene _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 95.47(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.160(2) _cell_length_b 11.909(3) _cell_length_c 7.504(2) _cell_measurement_reflns_used 50 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 548.0(3) _computing_cell_refinement 'Siemens P3-PC diffractometer program V.4.24' _computing_data_collection 'Siemens P3-PC diffractometer program V.4.24' _computing_data_reduction 'Siemens XDISK V.4.20.2 PC' _computing_molecular_graphics 'SHELXL-93 (Sheldrick, 1993)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _diffrn_ambient_temperature 130(2) _diffrn_measurement_device 'Nicolet R3m/V four circle diffractometer' _diffrn_measurement_method 'Wyckoff scan mode' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_sigmaI/netI 0.0389 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1422 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 3.22 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.165 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.601 _exptl_crystal_density_method none _exptl_crystal_description cylindric _exptl_crystal_F_000 264 _exptl_crystal_size_max '0.3 mm diameter' _refine_diff_density_max 0.293 _refine_diff_density_min -0.170 _refine_diff_density_rms 0.052 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.055 _refine_ls_goodness_of_fit_obs 1.077 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 628 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_restrained_S_obs 1.077 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_obs 0.0419 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.2453P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1163 _refine_ls_wR_factor_obs 0.1092 _reflns_number_observed 538 _reflns_number_total 628 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file ja981198e_4.cif _[local]_cod_data_source_block 7 _cod_database_code 4116822 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0506(8) 0.0308(7) 0.0847(10) 0.000 -0.0042(7) 0.000 F3 0.0459(6) 0.0534(7) 0.0498(6) -0.0016(4) -0.0103(4) -0.0164(4) C1 0.0397(10) 0.0325(10) 0.0378(9) 0.000 0.0033(8) 0.000 C2 0.0325(7) 0.0425(8) 0.0321(7) 0.0038(5) -0.0013(5) 0.0032(5) C3 0.0354(7) 0.0431(8) 0.0272(6) -0.0010(5) -0.0007(5) -0.0074(5) C4 0.0468(11) 0.0330(10) 0.0315(9) 0.000 0.0032(8) 0.000 loop_ _atom_site_label _atom_site_type_symbol _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_occupancy _atom_site_calc_flag _atom_site_refinement_flags F1 F 0.2500 0.52859(10) 0.0000 0.0560(5) Uani 1 d S F3 F 0.60249(15) 0.86908(8) 0.15071(12) 0.0506(4) Uani 1 d . C1 C 0.2500 0.6420(2) 0.0000 0.0367(5) Uani 1 d S C2 C 0.4339(2) 0.69662(13) 0.0767(2) 0.0360(4) Uani 1 d . H2 H 0.5572(29) 0.6579(17) 0.1229(24) 0.047(5) Uiso 1 d . C3 C 0.4264(2) 0.81204(13) 0.0746(2) 0.0355(4) Uani 1 d . C4 C 0.2500 0.8733(2) 0.0000 0.0371(5) Uani 1 d S H4 H 0.2500 0.9494(26) 0.0000 0.058(8) Uiso 1 d S loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 F1 C1 C2 118.05(10) . . F1 C1 C2 118.05(10) . 2 C2 C1 C2 123.9(2) . 2 C3 C2 C1 116.11(13) . . F3 C3 C2 118.05(12) . . F3 C3 C4 118.14(14) . . C2 C3 C4 123.81(13) . . C3 C4 C3 116.3(2) 2 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 F1 C1 1.351(2) . F3 C3 1.3588(14) . C1 C2 1.383(2) . C1 C2 1.383(2) 2 C2 C3 1.375(2) . C3 C4 1.382(2) . C4 C3 1.382(2) 2