#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100649.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_1100649 _journal_name_full ' Analytical Sciences' _journal_year '2003' _journal_volume '19' _journal_page_first 'x1' _journal_page_last 'x2' _publ_section_title ; Crystal Structure of 2-Trifluoromethyl-4'-dimethylaminoazobenzene ; loop_ _publ_author_name 'Chizuru, Sasaki' 'Soh-ichi, Kitoh' 'Kazuya, Yamada' 'Ko-Ki, Kunimoto' 'Shiro, Maeda' 'Akio, Kuwae' 'Kazuhiko, Hanai' _chemical_formula_sum 'C15 H14 F3 N3' _[local]_cod_chemical_formula_sum_orig 'C15 H14 F3 N3 ' _chemical_formula_moiety 'C15 H14 F3 N3 ' _chemical_formula_weight 293.29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _cell_length_a 15.625(4) _cell_length_b 23.028(6) _cell_length_c 7.685(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2765(1) _cell_formula_units_Z 8 _cell_measurement_reflns_used 5258 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 _exptl_crystal_description 'Plates' _exptl_crystal_colour 'Orange-red' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.030 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.409 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.114 _exptl_absorpt_correction_type none _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Quantum CCD/Rigaku AFC-7' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 5258 _diffrn_reflns_av_R_equivalents 0.098 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9972 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9972 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 8 _reflns_number_total 3154 _reflns_number_gt 1473 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0486 _refine_ls_wR_factor_ref 0.0701 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2536 _refine_ls_number_parameters 246 _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0003 _refine_diff_density_max 0.33 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F(1) F 0.2506(1) 0.26046(9) 0.5985(3) 0.0347(6) Uani 1.00 d . . . F(2) F 0.1623(1) 0.20898(9) 0.7428(3) 0.0350(6) Uani 1.00 d . . . F(3) F 0.2183(2) 0.1755(1) 0.5090(3) 0.0462(7) Uani 1.00 d . . . N(1) N 0.2259(2) 0.0956(1) 0.8096(4) 0.0222(7) Uani 1.00 d . . . N(2) N 0.2307(2) 0.0440(1) 0.8677(4) 0.0209(7) Uani 1.00 d . . . N(3) N -0.0609(2) -0.0957(1) 0.8298(4) 0.0254(8) Uani 1.00 d . . . C(1) C 0.2352(2) 0.2064(2) 0.6526(5) 0.0254(9) Uani 1.00 d . . . C(2) C 0.3087(2) 0.1822(1) 0.7540(5) 0.0214(9) Uani 1.00 d . . . C(3) C 0.3838(2) 0.2149(2) 0.7707(5) 0.0252(10) Uani 1.00 d . . . C(4) C 0.4511(2) 0.1944(2) 0.8700(5) 0.0264(10) Uani 1.00 d . . . C(5) C 0.4442(2) 0.1416(2) 0.9544(5) 0.026(1) Uani 1.00 d . . . C(6) C 0.3715(2) 0.1084(2) 0.9392(5) 0.0242(10) Uani 1.00 d . . . C(7) C 0.3036(2) 0.1277(2) 0.8361(5) 0.0219(9) Uani 1.00 d . . . C(8) C 0.1561(2) 0.0107(1) 0.8460(4) 0.0201(9) Uani 1.00 d . . . C(9) C 0.1569(2) -0.0446(2) 0.9221(5) 0.0226(9) Uani 1.00 d . . . C(10) C 0.0856(2) -0.0801(2) 0.9161(5) 0.0229(9) Uani 1.00 d . . . C(11) C 0.0105(2) -0.0618(1) 0.8340(4) 0.0204(9) Uani 1.00 d . . . C(12) C 0.0106(2) -0.0063(2) 0.7539(5) 0.0234(9) Uani 1.00 d . . . C(13) C 0.0816(2) 0.0290(1) 0.7612(5) 0.0227(9) Uani 1.00 d . . . C(14) C -0.0606(3) -0.1522(2) 0.9101(7) 0.036(1) Uani 1.00 d . . . C(15) C -0.1385(3) -0.0761(2) 0.7425(6) 0.028(1) Uani 1.00 d . . . H(1) H 0.388(2) 0.250(2) 0.715(5) 0.030(9) Uiso 1.00 d . . . H(2) H 0.500(2) 0.216(1) 0.880(5) 0.032(9) Uiso 1.00 d . . . H(3) H 0.486(2) 0.129(2) 1.018(5) 0.031(9) Uiso 1.00 d . . . H(4) H 0.367(2) 0.071(2) 1.001(5) 0.029(9) Uiso 1.00 d . . . H(5) H 0.206(2) -0.058(1) 0.978(4) 0.027(7) Uiso 1.00 d . . . H(6) H 0.088(2) -0.115(1) 0.965(5) 0.027(8) Uiso 1.00 d . . . H(7) H -0.036(2) 0.006(2) 0.698(5) 0.028(9) Uiso 1.00 d . . . H(8) H 0.080(2) 0.064(1) 0.711(4) 0.027(8) Uiso 1.00 d . . . H(9) H -0.050(3) -0.148(2) 1.029(8) 0.04(1) Uiso 1.00 d . . . H(10) H -0.018(3) -0.175(2) 0.860(5) 0.043(10) Uiso 1.00 d . . . H(11) H -0.114(3) -0.170(2) 0.894(6) 0.04(1) Uiso 1.00 d . . . H(12) H -0.156(2) -0.041(2) 0.790(5) 0.034(9) Uiso 1.00 d . . . H(13) H -0.181(2) -0.104(2) 0.757(6) 0.034(9) Uiso 1.00 d . . . H(14) H -0.128(2) -0.071(1) 0.625(5) 0.034(8) Uiso 1.00 d . . . _cod_database_code 1100649