#------------------------------------------------------------------------------ #$Date: 2008-03-16 20:18:53 +0000 (Sun, 16 Mar 2008) $ #$Revision: 281 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003283.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_2003283 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 525 _journal_page_last 527 _publ_section_title ; 2,6-Diphenyl-3-vinylpyridine ; _chemical_formula_sum 'C19 H15 N' _chemical_formula_weight 257.32 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 11.8386(9) _cell_length_b 15.3158(12) _cell_length_c 7.7899(6) _cell_angle_alpha 90.00 _cell_angle_beta 95.970(8) _cell_angle_gamma 90.00 _cell_volume 1404.8(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _cell_measurement_reflns_used 32 _cell_measurement_theta_min 15.0 _cell_measurement_theta_max 20.0 _exptl_absorpt_coefficient_mu 0.538 _cell_measurement_temperature 295(2) _exptl_crystal_description block _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Stoe-Siemens diffractometer' _diffrn_measurement_method '\w/\q scans with on-line profile fitting' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2277 _reflns_number_total 2264 _reflns_number_observed 2014 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0617 _diffrn_reflns_theta_max 65.02 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 1 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0588 _refine_ls_wR_factor_obs 0.1597 _refine_ls_wR_factor_all 0.1739 _refine_ls_goodness_of_fit_obs 1.064 _refine_ls_goodness_of_fit_all 1.059 _refine_ls_number_reflns 2260 _refine_ls_number_parameters 182 _refine_ls_hydrogen_treatment ; H atoms riding with U(H) = 1.2U~eq~(C) ; _refine_ls_weighting_scheme ; w = 1/[\s^2^(F~o~^2^) + (0.1134P)^2^ + 0.2574P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max <0.001 _refine_diff_density_max .26 _refine_diff_density_min -.21 _refine_ls_extinction_method SHELXL93 _refine_ls_extinction_coef 0.0073(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0181 .0091 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0311 .0180 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 0.55484(12) 0.35169(9) 0.2542(2) 0.0444(4) C2 1 0.65647(14) 0.32838(11) 0.2074(2) 0.0417(4) C3 1 0.6905(2) 0.24060(11) 0.1973(2) 0.0442(5) C4 1 0.6124(2) 0.17766(12) 0.2367(2) 0.0507(5) H4 1 0.6305(2) 0.11880(12) 0.2292(2) 0.061 C5 1 0.5090(2) 0.20144(12) 0.2863(2) 0.0510(5) H5 1 0.4579(2) 0.15916(12) 0.3154(2) 0.061 C6 1 0.48146(15) 0.28963(11) 0.2928(2) 0.0443(5) C7 1 0.72857(15) 0.40341(11) 0.1641(2) 0.0430(5) C8 1 0.6770(2) 0.47393(12) 0.0740(2) 0.0517(5) H8 1 0.5991(2) 0.47326(12) 0.0419(2) 0.062 C9 1 0.7410(2) 0.54497(13) 0.0319(3) 0.0598(6) H9 1 0.7059(2) 0.59122(13) -0.0299(3) 0.072 C10 1 0.8552(2) 0.54777(13) 0.0804(3) 0.0628(6) H10 1 0.8976(2) 0.59586(13) 0.0522(3) 0.075 C11 1 0.9076(2) 0.47892(14) 0.1716(3) 0.0590(6) H11 1 0.9853(2) 0.48060(14) 0.2051(3) 0.071 C12 1 0.8444(2) 0.40763(12) 0.2128(2) 0.0500(5) H12 1 0.8802(2) 0.36159(12) 0.2745(2) 0.060 C13 1 0.8002(2) 0.21386(12) 0.1406(2) 0.0519(5) H13 1 0.8301(2) 0.24790(12) 0.0574(2) 0.062 C14 1 0.8588(2) 0.14516(15) 0.1994(3) 0.0695(7) H14A 1 0.8313(2) 0.10968(15) 0.2826(3) 0.083 H14B 1 0.9276(2) 0.13209(15) 0.1577(3) 0.083 C15 1 0.37090(15) 0.32083(12) 0.3429(2) 0.0460(5) C16 1 0.2723(2) 0.27216(14) 0.3082(3) 0.0575(5) H16 1 0.2752(2) 0.21822(14) 0.2540(3) 0.069 C17 1 0.1699(2) 0.3031(2) 0.3533(3) 0.0699(7) H17 1 0.1042(2) 0.2702(2) 0.3282(3) 0.084 C18 1 0.1646(2) 0.3823(2) 0.4353(3) 0.0712(7) H18 1 0.0956(2) 0.4026(2) 0.4667(3) 0.085 C19 1 0.2611(2) 0.4313(2) 0.4708(3) 0.0661(6) H19 1 0.2576(2) 0.4847(2) 0.5267(3) 0.079 C20 1 0.3637(2) 0.40137(13) 0.4238(3) 0.0551(5) H20 1 0.4286(2) 0.43543(13) 0.4465(3) 0.066 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 N1 0.0469(8) 0.0021(6) 0.0083(6) 0.0406(8) -0.0003(6) 0.0465(8) C2 0.0468(9) 0.0037(7) 0.0062(7) 0.0382(9) -0.0001(7) 0.0405(9) C3 0.0533(10) 0.0065(8) 0.0066(7) 0.0393(9) -0.0001(7) 0.0403(9) C4 0.0621(12) 0.0049(8) 0.0077(9) 0.0366(9) 0.0004(8) 0.0537(11) C5 0.0572(11) -0.0019(8) 0.0096(9) 0.0406(10) 0.0025(8) 0.0559(11) C6 0.0487(10) -0.0009(8) 0.0054(7) 0.0423(10) -0.0018(7) 0.0420(9) C7 0.0500(10) 0.0034(7) 0.0123(7) 0.0382(9) -0.0021(7) 0.0425(9) C8 0.0581(11) 0.0050(8) 0.0099(8) 0.0432(10) 0.0011(8) 0.0546(11) C9 0.084(2) 0.0052(10) 0.0152(10) 0.0418(10) 0.0075(8) 0.0550(11) C10 0.0776(15) -0.0094(10) 0.0288(11) 0.0480(12) 0.0011(10) 0.0673(13) C11 0.0535(11) -0.0050(9) 0.0187(9) 0.0575(12) -0.0006(10) 0.0686(13) C12 0.0535(11) 0.0044(8) 0.0146(8) 0.0458(10) 0.0024(8) 0.0525(10) C13 0.0600(11) 0.0096(9) 0.0142(9) 0.0460(11) -0.0028(8) 0.0514(11) C14 0.0724(14) 0.0225(11) 0.0226(11) 0.0617(14) 0.0027(11) 0.0775(15) C15 0.0486(10) 0.0026(8) 0.0081(7) 0.0466(10) 0.0052(7) 0.0435(9) C16 0.0541(11) -0.0047(9) 0.0097(9) 0.0549(12) 0.0031(9) 0.0641(12) C17 0.0492(12) -0.0039(11) 0.0112(10) 0.079(2) 0.0119(13) 0.083(2) C18 0.0567(13) 0.0177(12) 0.0212(10) 0.088(2) 0.0125(13) 0.0713(14) C19 0.0717(14) 0.0205(11) 0.0166(10) 0.0693(14) -0.0035(10) 0.0595(12) C20 0.0569(12) 0.0029(9) 0.0085(9) 0.0527(11) -0.0042(9) 0.0561(11)