#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003764.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_2003764 loop_ _publ_author_name 'Baenziger, N. C.' 'Burton, D. J.' 'Tortelli, V.' _publ_section_title ; 2,3,5,6-Tetrakis(trifluoromethyl)terephthaloyl Difluoride ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1663 _journal_page_last 1665 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C12 F14 O2' _chemical_formula_sum 'C12 F14 O2' _chemical_formula_weight 441.97 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-F 2uv 2vw' _symmetry_space_group_name_H-M 'F d d d' _atom_type_scat_source 'Cromer & Waber (1974)' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.5781(8) _cell_length_b 16.3763(18) _cell_length_c 17.4396(14) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 66 _cell_measurement_theta_min 50 _cell_volume 2735.5(4) _computing_cell_refinement 'CAD4 Software (Enraf Nonius, 1989)' _computing_data_collection 'CAD4 Software (Enraf Nonius, 1989)' _computing_data_reduction 'CAD4 Software (Enraf Nonius, 1989)' _computing_molecular_graphics 'MolEN (Fair, 1990)' _computing_publication_material 'MolEN (Fair, 1990)' _computing_structure_refinement 'MolEN (Fair, 1990)' _computing_structure_solution 'MolEN (Fair, 1990)' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method 'profile data from \q-2\q' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 3649 _diffrn_reflns_theta_max 70 _diffrn_standards_decay_% <1.2 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.62 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.967 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.146 _exptl_crystal_description tabular _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.07 _refine_diff_density_min -0.06 _refine_ls_goodness_of_fit_obs 1.032 _refine_ls_number_parameters 66 _refine_ls_number_reflns 532 _refine_ls_R_factor_obs 0.051 _refine_ls_shift/esd_max 0.12 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + (0.06F)^2^ + 1.0]' _refine_ls_wR_factor_obs 0.087 _reflns_number_observed 537 _reflns_number_total 657 _reflns_observed_criterion I>3\s _[local]_cod_data_source_file cr1096.cif _[local]_cod_data_source_block terephthal _cod_original_cell_volume 2735.5(7) _cod_database_code 2003764 loop_ _symmetry_equiv_pos_as_xyz x,y,z 3/4-x,3/4-y,z 3/4-x,y,3/4-z x,3/4-y,3/4-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 F(1) 0.0840(10) 0.0870(10) 0.0810(10) -0.0307(9) -0.0087(9) -0.0197(9) F(2) 0.0497(9) 0.127(2) 0.0910(10) -0.0080(10) -0.0211(8) -0.0120(10) F(3) 0.0850(10) 0.1210(10) 0.0820(10) -0.0511(9) 0.0170(10) -0.0030(10) O(1) 0.138(2) 0.0560(10) 0.097(2) 0.0300(10) 0.031(2) 0.0250(10) C(1) 0.0450(10) 0.0580(10) 0.0500(10) -0.0090(10) -0.0020(10) 0.0000(10) C(2) 0.0570(10) 0.085(2) 0.067(2) -0.0190(10) -0.0020(10) -0.006(2) C(3) 0.062(2) 0.047(2) 0.0420(10) 0 -0.006(2) 0 C(4) 0.103(3) 0.055(2) 0.115(3) 0 -0.050(3) 0 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv F(1) 0.6424(2) 0.21640(10) 0.31780(10) 0.0837(5) F(2) 0.5223(2) 0.3265(2) 0.31800(10) 0.0890(6) F(3) 0.5551(2) 0.2605(2) 0.42330(10) 0.0960(6) O(1) 0.8208(3) 0.16210(10) 0.4307(2) 0.0968(8) C(1) 0.7490(3) 0.3322(2) 0.3718(2) 0.0509(6) C(2) 0.6140(3) 0.2840(2) 0.3592(2) 0.0694(8) C(3) 0.875 0.2905(2) 0.375 0.0504(8) C(4) 0.875 0.1986(3) 0.375 0.0912(13) 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 C(3) C(1) C(1) . 4_555 119.1(2) C(3) C(1) C(2) . . 119.1(3) C(2) C(1) C(1) . 4_555 121.7(2) C(1) C(2) F(1) . . 109.3(3) C(1) C(2) F(2) . . 111.3(3) C(1) C(2) F(3) . . 113.2(3) F(1) C(2) F(2) . . 105.9(3) F(1) C(2) F(3) . . 107.6(3) F(2) C(2) F(3) . . 109.2(3) C(1) C(3) C(4) . . 119.4(2) C(1) C(3) C(1) . 3_655 121.1(3) C(1) C(3) C(4) 3_655 . 119.4(2) C(3) C(4) O(1) . . 118.5(3) C(3) C(4) O(1) . 3_655 118.5(3) O(1) C(4) O(1) . 3_655 123.0(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C(1) C(2) . 1.531(4) C(1) C(3) . 1.388(3) C(1) C(1) 4_555 1.406(6) C(2) F(1) . 1.348(5) C(2) F(2) . 1.331(5) C(2) F(3) . 1.309(4) C(3) C(4) . 1.506(7) C(4) O(1) . 1.252(4)