#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/48/2204838.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_2204838 loop_ _publ_author_name 'Britton, Doyle' _publ_section_title ; 4,4'-Diiodobiphenyl ; _journal_issue 1 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o187 _journal_page_last o188 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C12 H8 I2' _chemical_formula_moiety 'C12 H8 I2' _chemical_formula_sum 'C12 H8 I2' _chemical_formula_weight 405.98 _chemical_name_systematic ; 4,4'-diiodobiphenyl ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXTL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.4189(18) _cell_length_b 25.667(6) _cell_length_c 5.9653(15) _cell_measurement_reflns_used 3990 _cell_measurement_temperature 174(2) _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 2.8 _cell_volume 1135.9(5) _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_collection 'SMART (Bruker, 2002)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 174(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Siemens SMART area-detector' _diffrn_measurement_method \w _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 0.026 _diffrn_reflns_av_sigmaI/netI 0.013 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 12120 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 1.6 _diffrn_standards_decay_% <1 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.494 _exptl_absorpt_correction_T_max 0.33 _exptl_absorpt_correction_T_min 0.20 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996; Blessing, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.374 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 744 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.41 _refine_diff_density_min -0.53 _refine_ls_extinction_coef 0.0076(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXTL _refine_ls_goodness_of_fit_ref 1.23 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 1306 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.23 _refine_ls_R_factor_all 0.022 _refine_ls_R_factor_gt 0.020 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.016P)^2^+0.834P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.042 _refine_ls_wR_factor_ref 0.042 _reflns_number_gt 1233 _reflns_number_total 1306 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ac6147.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' 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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_type_symbol I1 0.47553(2) 0.697645(6) 0.08135(3) 0.03481(9) Uani d . 1 I C1 0.4975(3) 0.52616(9) 0.4461(3) 0.0201(4) Uani d . 1 C C2 0.5715(3) 0.57053(9) 0.5491(4) 0.0258(5) Uani d . 1 C H2 0.6278 0.5669 0.6913 0.031 Uiso calc R 1 H C3 0.5651(3) 0.61934(9) 0.4501(4) 0.0288(5) Uani d . 1 C H3 0.6153 0.6487 0.5244 0.035 Uiso calc R 1 H C4 0.4848(3) 0.62498(9) 0.2411(4) 0.0249(4) Uani d . 1 C C5 0.4106(3) 0.58196(9) 0.1341(4) 0.0253(5) Uani d . 1 C H5 0.3547 0.5858 -0.0083 0.030 Uiso calc R 1 H C6 0.4181(3) 0.53347(8) 0.2353(4) 0.0230(4) Uani d . 1 C H6 0.3680 0.5043 0.1597 0.028 Uiso calc R 1 H 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 I1 0.04208(13) 0.02253(11) 0.03984(12) 0.00278(6) -0.00090(7) 0.00474(6) C1 0.0162(9) 0.0228(11) 0.0214(10) 0.0008(7) 0.0009(8) -0.0016(8) C2 0.0275(11) 0.0270(11) 0.0229(11) -0.0031(9) -0.0052(9) -0.0025(9) C3 0.0301(11) 0.0269(12) 0.0294(12) -0.0044(9) -0.0037(9) -0.0052(10) C4 0.0238(10) 0.0225(10) 0.0285(11) 0.0025(8) 0.0038(9) -0.0004(9) C5 0.0246(10) 0.0272(11) 0.0242(11) 0.0028(9) -0.0020(8) -0.0002(9) C6 0.0225(10) 0.0233(10) 0.0233(10) -0.0002(8) -0.0012(9) -0.0043(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance I1 C4 . 2.095(2) C1 C2 . 1.406(3) C1 C6 . 1.401(3) C1 C1 5_666 1.489(4) C2 C3 . 1.386(3) C2 H2 . 0.9500 C3 C4 . 1.389(3) C3 H3 . 0.9500 C4 C5 . 1.389(3) C5 C6 . 1.385(3) C5 H5 . 0.9500 C6 H6 . 0.9500 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle C2 C1 C6 . 116.6(2) C2 C1 C1 5_666 122.1(2) C6 C1 C1 5_666 121.2(2) C1 C2 C3 . 122.2(2) C1 C2 H2 . 118.9 C3 C2 H2 . 118.9 C4 C3 C2 . 119.4(2) C4 C3 H3 . 120.3 C2 C3 H3 . 120.3 C3 C4 C5 . 120.0(2) C3 C4 I1 . 120.97(17) C5 C4 I1 . 119.05(17) C6 C5 C4 . 119.9(2) C6 C5 H5 . 120.1 C4 C5 H5 . 120.1 C5 C6 C1 . 121.9(2) C5 C6 H6 . 119.0 C1 C6 H6 . 119.0 _cod_database_code 2204838