#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008408.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_2008408 loop_ _publ_author_name 'Boese, Roland' 'Bl\"aser, Dieter' 'Latz, R\"udiger' 'B\"aumen, Anja' _publ_section_title ; 2,3,4,5,7,7,8,8,-Octafluorobicyclo[4.2.0]octa-1,3,5-triene at 125K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900036 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C8 F8' _chemical_formula_weight 248.08 _chemical_name_systematic ; perfluoro-benzocyclobutene ; _space_group_IT_number 88 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.6226(16) _cell_length_b 8.6226(16) _cell_length_c 21.730(5) _cell_measurement_reflns_used 50 _cell_measurement_temperature 125(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 1615.6(6) _computing_cell_refinement 'P3-VMS (Siemens 1991)' _computing_data_collection 'P3-VMS (Siemens 1991)' _computing_data_reduction 'XDISK (Siemens, 1991)' _computing_molecular_graphics 'SHELXL97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 125(2) _diffrn_measured_fraction_theta_full 0.352 _diffrn_measured_fraction_theta_max 0.352 _diffrn_measurement_device_type 'Nicolet R3m/V four-circle' _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 0.059 _diffrn_reflns_av_sigmaI/netI 0.0433 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 4330 _diffrn_reflns_theta_full 39.85 _diffrn_reflns_theta_max 39.85 _diffrn_reflns_theta_min 2.54 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.250 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.040 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylindrical _exptl_crystal_F_000 960 _exptl_crystal_size_max 3 _exptl_crystal_size_rad 0.3 _refine_diff_density_max 0.516 _refine_diff_density_min -0.630 _refine_ls_extinction_coef 0.004(2) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 74 _refine_ls_number_reflns 1781 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.074 _refine_ls_R_factor_gt 0.063 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0996P)^2^+1.3833P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.200 _reflns_number_gt 1412 _reflns_number_total 1781 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qa0106.cif _[local]_cod_data_source_block QA0106 _[local]_cod_cif_authors_sg_H-M 'I 41/a' _cod_database_code 2008408 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.57739(15) 0.77352(14) 0.95973(8) 0.0278(3) Uani d . 1 . . C C2 0.65808(18) 0.79874(16) 0.90594(9) 0.0336(3) Uani d . 1 . . C C3 0.5782(2) 0.77353(17) 0.85150(9) 0.0386(4) Uani d . 1 . . C C4 0.58816(17) 0.77370(16) 1.02825(8) 0.0311(3) Uani d . 1 . . C F2 0.80550(13) 0.84494(13) 0.90449(7) 0.0469(4) Uani d . 1 . . F F3 0.6477(2) 0.79396(15) 0.79757(7) 0.0566(4) Uani d . 1 . . F F4 0.61893(14) 0.91006(13) 1.05631(6) 0.0416(3) Uani d . 1 . . F F5 0.68242(13) 0.66643(13) 1.05370(6) 0.0417(3) Uani d . 1 . . F 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 0.0205(5) 0.0181(5) 0.0448(7) -0.0003(4) 0.0017(5) -0.0013(5) C2 0.0294(6) 0.0189(5) 0.0524(9) 0.0007(4) 0.0100(6) -0.0018(5) C3 0.0496(10) 0.0207(6) 0.0456(9) 0.0073(6) 0.0097(7) 0.0011(5) C4 0.0234(5) 0.0242(6) 0.0458(8) -0.0010(4) -0.0032(5) -0.0023(5) F2 0.0308(5) 0.0332(5) 0.0767(9) -0.0046(4) 0.0216(5) -0.0038(5) F3 0.0806(11) 0.0383(6) 0.0510(7) 0.0113(6) 0.0239(7) 0.0027(5) F4 0.0358(5) 0.0322(5) 0.0569(7) -0.0050(4) -0.0031(5) -0.0134(4) F5 0.0302(5) 0.0362(5) 0.0588(7) 0.0023(4) -0.0131(5) 0.0043(5) 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 C1 C2 . 1.378(2) ? C1 C1 6_564 1.395(3) ? C1 C4 . 1.492(2) ? C2 F2 . 1.3325(19) ? C2 C3 . 1.386(3) ? C3 F3 . 1.328(2) ? C3 C3 6_564 1.408(4) ? C4 F5 . 1.3498(18) ? C4 F4 . 1.3508(18) ? C4 C4 6_564 1.574(3) ? 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 3 7 2 -3 -1 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 C2 C1 C1 . 6_564 121.95(10) C2 C1 C4 . . 144.62(14) C1 C1 C4 6_564 . 93.43(8) F2 C2 C1 . . 123.30(17) F2 C2 C3 . . 120.06(17) C1 C2 C3 . . 116.64(16) F3 C3 C2 . . 120.52(19) F3 C3 C3 . 6_564 118.07(13) C2 C3 C3 . 6_564 121.41(11) F5 C4 F4 . . 107.05(13) F5 C4 C1 . . 116.46(13) F4 C4 C1 . . 117.63(13) F5 C4 C4 . 6_564 113.80(14) F4 C4 C4 . 6_564 114.56(14) C1 C4 C4 . 6_564 86.54(8)