#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2202134.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_2202134 loop_ _publ_author_name 'Uno, Kenjiro' 'Nakamura, Naotake' _publ_section_title ; 1,14-Dibromotetradecane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o708 _journal_page_last o710 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C14 H28 Br2' _chemical_formula_moiety 'C14 H28 Br2' _chemical_formula_sum 'C14 H28 Br2' _chemical_formula_weight 356.16 _chemical_melting_point 322.9(4) _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.0 _cell_angle_beta 93.38(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.486(6) _cell_length_b 5.389(7) _cell_length_c 27.827(4) _cell_measurement_reflns_used 22 _cell_measurement_temperature 296.0(10) _cell_measurement_theta_max 19.9 _cell_measurement_theta_min 9.6 _cell_volume 821.2(14) _computing_cell_refinement ; MSC/AFC Diffractometer Control Software ; _computing_data_collection ; MSC/AFC Diffractometer Control Software Molecular Structure Corporation, 1992) ; _computing_data_reduction ; CrystalStructure (Molecular Structure Corporation & Rigaku, 2001) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 1997) ; _computing_publication_material ; CrystalStructure ; _computing_structure_refinement ; CRYSTALS (Watkin et al., 1996) ; _computing_structure_solution ; SIR92 (Altomare et al., 1994) ; _diffrn_measured_fraction_theta_full 0.9943 _diffrn_measured_fraction_theta_max 0.9943 _diffrn_measurement_device_type 'Rigaku AFC-5R' _diffrn_measurement_method \w _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 2304 _diffrn_reflns_theta_full 70.13 _diffrn_reflns_theta_max 70.13 _diffrn_standards_decay_% 2.79 _diffrn_standards_interval_count 150 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 6.059 _exptl_absorpt_correction_T_max 0.782 _exptl_absorpt_correction_T_min 0.208 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(NUMABS; Higashi, 1999)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 364.00 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.54 _refine_diff_density_min -0.55 _refine_ls_extinction_coef 24.8(2) _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 74 _refine_ls_number_reflns 1563 _refine_ls_R_factor_gt 0.043 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 8.4\s^2^(Fo) + 0.21]/(4Fo^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.099 _reflns_number_gt 1305 _reflns_number_total 1563 _reflns_threshold_expression F^2^>2\s(F^2^) _[local]_cod_data_source_file ob6239.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_database_code 2202134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z 3 -x+1/2,y+1/2,-z+1/2 4 x+1/2,-y+1/2,z+1/2 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_occupancy _atom_site_type_symbol Br1 -0.11340(10) 0.83990(10) 0.21295(2) 0.0779(2) Uani d 1.00 Br C1 0.0619(9) 0.5449(9) 0.1940(2) 0.0720(10) Uani d 1.00 C C2 0.2116(8) 0.5888(9) 0.1518(2) 0.0660(10) Uani d 1.00 C C3 0.3428(9) 0.3564(8) 0.13760(10) 0.0660(10) Uani d 1.00 C C4 0.4975(8) 0.3954(8) 0.09450(10) 0.0650(10) Uani d 1.00 C C5 0.6325(8) 0.1670(8) 0.07960(10) 0.0630(10) Uani d 1.00 C C6 0.7857(8) 0.2070(8) 0.03650(10) 0.0650(10) Uani d 1.00 C C7 0.9241(8) -0.0196(9) 0.02140(10) 0.0640(10) Uani d 1.00 C H1 0.1669 0.4926 0.2204 0.0868 Uiso c 1.00 H H2 -0.0534 0.4178 0.1860 0.0868 Uiso c 1.00 H H3 0.1075 0.6427 0.1254 0.0788 Uiso c 1.00 H H4 0.3289 0.7140 0.1599 0.0788 Uiso c 1.00 H H5 0.4462 0.3029 0.1642 0.0786 Uiso c 1.00 H H6 0.2248 0.2316 0.1297 0.0786 Uiso c 1.00 H H7 0.3933 0.4483 0.0681 0.0777 Uiso c 1.00 H H8 0.6141 0.5214 0.1025 0.0777 Uiso c 1.00 H H9 0.7374 0.1145 0.1060 0.0759 Uiso c 1.00 H H10 0.5162 0.0407 0.0717 0.0759 Uiso c 1.00 H H11 0.6802 0.2580 0.0100 0.0783 Uiso c 1.00 H H12 0.9006 0.3348 0.0443 0.0783 Uiso c 1.00 H H13 1.0299 -0.0704 0.0479 0.0771 Uiso c 1.00 H H14 0.8093 -0.1476 0.0137 0.0771 Uiso c 1.00 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 Br1 0.0904(5) 0.0653(3) 0.0810(4) 0.0090(3) 0.0306(3) -0.0013(3) C1 0.086(3) 0.062(3) 0.072(3) 0.012(2) 0.026(3) 0.005(2) C2 0.071(3) 0.060(2) 0.067(2) 0.002(2) 0.017(2) 0.003(2) C3 0.073(3) 0.064(3) 0.061(2) 0.006(2) 0.019(2) 0.002(2) C4 0.072(3) 0.063(3) 0.062(2) 0.004(2) 0.018(2) 0.003(2) C5 0.071(3) 0.064(3) 0.056(2) 0.006(2) 0.016(2) 0.001(2) C6 0.073(3) 0.065(3) 0.058(2) 0.005(2) 0.018(2) 0.002(2) C7 0.070(3) 0.065(3) 0.059(2) 0.007(2) 0.016(2) 0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 ' International Tables for Crystallography (Vol. C)' H H 0.000 0.000 ' International Tables for Crystallography (Vol. C)' Br Br -0.676 1.280 ' International Tables for Crystallography (Vol. C)' 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 Br1 C1 C2 . . 112.8(3) no C1 C2 C3 . . 111.6(4) no C2 C3 C4 . . 112.9(4) no C3 C4 C5 . . 114.2(4) no C4 C5 C6 . . 114.0(4) no C5 C6 C7 . . 114.5(4) no C6 C7 C7 . 2_755 114.6(5) no Br1 C1 H1 . . 108.6 no C2 C1 H1 . . 108.6 no Br1 C1 H2 . . 108.6 no C2 C1 H2 . . 108.6 no H1 C1 H2 . . 109.5 no C1 C2 H3 . . 108.9 no C3 C2 H3 . . 108.9 no C1 C2 H4 . . 108.9 no C3 C2 H4 . . 108.9 no H3 C2 H4 . . 109.5 no C2 C3 H5 . . 108.6 no C4 C3 H5 . . 108.6 no C2 C3 H6 . . 108.6 no C4 C3 H6 . . 108.6 no H5 C3 H6 . . 109.5 no C3 C4 H7 . . 108.3 no C5 C4 H7 . . 108.3 no C3 C4 H8 . . 108.3 no C5 C4 H8 . . 108.3 no H7 C4 H8 . . 109.5 no C4 C5 H9 . . 108.3 no C6 C5 H9 . . 108.3 no C4 C5 H10 . . 108.3 no C6 C5 H10 . . 108.3 no H9 C5 H10 . . 109.5 no C5 C6 H11 . . 108.2 no C7 C6 H11 . . 108.2 no C5 C6 H12 . . 108.2 no C7 C6 H12 . . 108.2 no H11 C6 H12 . . 109.5 no C6 C7 H13 . . 108.2 no C7 C7 H13 2_755 . 108.2 no C6 C7 H14 . . 108.2 no C7 C7 H14 2_755 . 108.2 no H13 C7 H14 . . 109.5 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 Br1 C1 . 1.947(5) yes C1 C2 . 1.490(5) yes C2 C3 . 1.509(6) yes C3 C4 . 1.523(5) yes C4 C5 . 1.507(6) yes C5 C6 . 1.520(5) yes C6 C7 . 1.510(6) yes C7 C7 2_755 1.508(7) yes C1 H1 . 0.95 no C1 H2 . 0.95 no C2 H3 . 0.95 no C2 H4 . 0.95 no C3 H5 . 0.95 no C3 H6 . 0.95 no C4 H7 . 0.95 no C4 H8 . 0.95 no C5 H9 . 0.95 no C5 H10 . 0.95 no C6 H11 . 0.95 no C6 H12 . 0.95 no C7 H13 . 0.95 no C7 H14 . 0.95 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Br1 Br1 3.758(3) 3_445 yes Br1 Br1 3.758(3) 3_455 yes 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_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Br1 C1 C2 C3 . . -179.3(3) yes C1 C2 C3 C4 . . -180.0(4) yes C2 C3 C4 C5 . . 179.6(4) yes C3 C4 C5 C6 . . 179.8(4) yes C4 C5 C6 C7 . . 179.4(4) yes C5 C6 C7 C7 . 2_755 179.8(5) yes C6 C7 C7 C6 2_755 2_755 180.0 yes