#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011526.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_2011526 loop_ _publ_author_name 'Yasuda, Nobuhiro' 'Uekusa, Hidehiro' 'Ohashi, Yuji' _publ_section_title ; 4-Vinylbenzoic acid and 9-vinylanthracene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1364 _journal_page_last 1366 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C16 H12' _chemical_formula_sum 'C16 H12' _chemical_formula_weight 204.26 _chemical_melting_point 338 _chemical_name_common 9-vinylanthracene _chemical_name_systematic ; 9-vinylanthracene ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 110.0660(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.3873(5) _cell_length_b 13.9756(10) _cell_length_c 8.9889(7) _cell_measurement_reflns_used 10475 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 2.7 _cell_volume 1107.70(13) _computing_cell_refinement PROCESS-AUTO _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'TEXSAN (Rigaku, 1999)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1998)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method 'Oscillation Photograph' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku ratating anode Ultrax18' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0517 _diffrn_reflns_av_sigmaI/netI .0311 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 10621 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 2.73 _exptl_absorpt_coefficient_mu .069 _exptl_absorpt_correction_T_max .9759 _exptl_absorpt_correction_T_min .9675 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 432 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .30 _refine_diff_density_max .250 _refine_diff_density_min -.162 _refine_ls_extinction_coef .109(10) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 2538 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all .0688 _refine_ls_R_factor_gt .0556 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1928P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1508 _reflns_number_gt 2010 _reflns_number_total 2538 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ob1035.cif _[local]_cod_data_source_block II_293K _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 2011526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .00702(15) .84764(9) .05231(15) .0430(3) Uani d . 1 . . C C2 .09515(16) .91436(9) .16424(15) .0429(3) Uani d . 1 . . C C3 .02277(17) .97528(10) .24666(16) .0470(4) Uani d . 1 . . C C4 -.13200(18) .96879(11) .21364(17) .0512(4) Uani d . 1 . . C H4 -.1780(18) 1.0117(13) .270(2) .061 Uiso d . 1 . . H C5 -.22145(16) .90549(10) .10070(16) .0473(4) Uani d . 1 . . C C6 -.15131(16) .84395(9) .01761(16) .0445(3) Uani d . 1 . . C C7 .07746(17) .78048(11) -.03034(19) .0533(4) Uani d . 1 . . C H7 .0357(19) .7839(12) -.149(2) .064 Uiso d . 1 . . H C8 .18362(19) .71803(12) .0388(2) .0633(5) Uani d . 1 . . C H8A .226(2) .7160(14) .160(3) .076 Uiso d . 1 . . H H8B .223(2) .6742(15) -.021(2) .076 Uiso d . 1 . . H C9 .25412(17) .92666(11) .19802(17) .0502(4) Uani d . 1 . . C H9 .3049(19) .8860(13) .141(2) .060 Uiso d . 1 . . H C10 .33499(19) .99125(12) .30695(19) .0599(4) Uani d . 1 . . C H10 .443(2) 1.0013(14) .324(2) .072 Uiso d . 1 . . H C11 .2637(2) 1.04895(12) .3903(2) .0649(5) Uani d . 1 . . C H11 .323(2) 1.0932(15) .463(2) .078 Uiso d . 1 . . H C12 .1137(2) 1.04172(11) .36089(18) .0582(4) Uani d . 1 . . C H12 .062(2) 1.0826(13) .415(2) .070 Uiso d . 1 . . H C13 -.24718(18) .78051(11) -.09750(19) .0551(4) Uani d . 1 . . C H13 -.199(2) .7372(13) -.151(2) .066 Uiso d . 1 . . H C14 -.3991(2) .77874(13) -.1286(2) .0657(5) Uani d . 1 . . C H14 -.462(2) .7370(15) -.211(2) .079 Uiso d . 1 . . H C15 -.4670(2) .83883(14) -.0457(2) .0682(5) Uani d . 1 . . C H15 -.576(2) .8356(15) -.072(2) .082 Uiso d . 1 . . H C16 -.38105(18) .89963(13) .0657(2) .0599(4) Uani d . 1 . . C H16 -.426(2) .9435(14) .124(2) .072 Uiso d . 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 C1 .0504(7) .0431(7) .0382(7) .0045(5) .0185(6) .0037(5) C2 .0512(7) .0435(7) .0351(6) .0039(5) .0162(5) .0051(5) C3 .0603(9) .0449(7) .0359(7) .0070(6) .0165(6) .0040(5) C4 .0617(9) .0522(8) .0448(8) .0142(7) .0248(7) .0027(6) C5 .0525(8) .0493(7) .0439(7) .0091(6) .0216(6) .0092(6) C6 .0507(7) .0433(7) .0416(7) .0037(6) .0184(6) .0064(5) C7 .0535(8) .0603(9) .0485(8) .0021(7) .0207(6) -.0105(7) C8 .0580(9) .0578(9) .0747(11) .0067(7) .0237(8) -.0157(8) C9 .0519(8) .0537(8) .0463(8) .0005(6) .0185(6) .0030(6) C10 .0565(9) .0624(9) .0552(9) -.0066(7) .0119(7) .0016(7) C11 .0759(11) .0566(9) .0513(9) -.0054(8) .0079(8) -.0086(7) C12 .0737(11) .0531(8) .0440(8) .0066(7) .0152(7) -.0060(6) C13 .0570(9) .0518(8) .0563(9) -.0012(7) .0191(7) -.0021(7) C14 .0584(9) .0661(10) .0671(11) -.0104(8) .0146(8) -.0012(8) C15 .0498(9) .0813(12) .0741(12) -.0014(8) .0218(8) .0089(9) C16 .0546(9) .0696(10) .0617(10) .0108(7) .0277(8) .0096(8) 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 C6 . 1.411(2) yes C1 C2 . 1.4124(19) yes C1 C7 . 1.4857(19) yes C2 C9 . 1.428(2) yes C2 C3 . 1.4425(19) yes C3 C4 . 1.382(2) yes C3 C12 . 1.430(2) yes C4 H4 . .974(18) ? C4 C5 . 1.390(2) yes C5 C16 . 1.424(2) yes C5 C6 . 1.4382(19) yes C6 C13 . 1.424(2) yes C7 H7 . 1.005(19) ? C7 C8 . 1.310(2) yes C8 H8B . .97(2) ? C8 H8A . 1.02(2) ? C9 H9 . .990(18) ? C9 C10 . 1.356(2) yes C10 H10 . .98(2) ? C10 C11 . 1.416(3) yes C11 H11 . .94(2) ? C11 C12 . 1.344(3) yes C12 H12 . .979(19) ? C13 H13 . .98(2) ? C13 C14 . 1.356(2) yes C14 H14 . .97(2) ? C14 C15 . 1.412(3) yes C15 H15 . .97(2) ? C15 C16 . 1.349(3) yes C16 H16 . .99(2) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C6 C1 C2 119.79(12) yes C6 C1 C7 118.82(12) yes C2 C1 C7 121.39(13) yes C1 C2 C9 123.03(13) yes C1 C2 C3 119.44(13) yes C9 C2 C3 117.51(13) yes C4 C3 C12 121.43(13) yes C4 C3 C2 119.77(13) yes C12 C3 C2 118.80(14) yes H4 C4 C3 117.9(10) ? H4 C4 C5 120.3(10) ? C3 C4 C5 121.69(13) yes C4 C5 C16 121.60(14) yes C4 C5 C6 119.36(13) yes C16 C5 C6 119.04(14) yes C1 C6 C13 122.59(13) yes C1 C6 C5 119.90(13) yes C13 C6 C5 117.51(13) yes H7 C7 C8 119.5(10) ? H7 C7 C1 115.1(10) ? C8 C7 C1 125.46(15) yes H8B C8 H8A 119.4(16) ? H8B C8 C7 121.9(11) ? H8A C8 C7 118.7(11) ? H9 C9 C10 120.4(10) ? H9 C9 C2 118.3(10) ? C10 C9 C2 121.26(15) yes H10 C10 C9 119.8(11) ? H10 C10 C11 119.2(11) ? C9 C10 C11 120.80(16) yes H11 C11 C12 121.5(13) ? H11 C11 C10 118.0(13) ? C12 C11 C10 120.43(15) yes H12 C12 C11 121.6(11) ? H12 C12 C3 117.2(11) ? C11 C12 C3 121.16(15) yes H13 C13 C14 121.4(10) ? H13 C13 C6 117.4(10) ? C14 C13 C6 121.26(16) yes H14 C14 C13 119.7(12) ? H14 C14 C15 119.4(12) ? C13 C14 C15 120.91(17) yes H15 C15 C16 121.5(12) ? H15 C15 C14 118.3(12) ? C16 C15 C14 120.21(16) yes H16 C16 C15 121.8(11) ? H16 C16 C5 117.2(11) ? C15 C16 C5 121.06(16) 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 _geom_torsion_publ_flag C2 C1 C7 C8 58.4(2) yes