#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4060267.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_4060267 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_formula_sum 'C10 H10 O' _chemical_formula_weight 146.18 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.227(7) _cell_length_b 8.769(8) _cell_length_c 8.920(8) _cell_angle_alpha 112.535(13) _cell_angle_beta 93.380(15) _cell_angle_gamma 103.536(13) _cell_volume 569.9(9) _cell_formula_units_Z 3 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.278 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 234 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2855 _diffrn_reflns_av_R_equivalents 0.0245 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1937 _reflns_number_gt 1743 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.1248P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.146(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1937 _refine_ls_number_parameters 200 _refine_ls_number_restraints 156 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.1220 _refine_ls_wR_factor_gt 0.1185 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.11636(12) 0.70809(12) 0.74857(12) 0.0294(3) Uani 1 1 d U . . C1 C 0.16749(18) 0.73393(18) 0.60538(18) 0.0289(4) Uani 1 1 d U . . H1A H 0.2536 0.6761 0.5536 0.035 Uiso 1 1 calc R . . C2 C 0.03142(18) 0.74032(17) 0.48993(17) 0.0275(4) Uani 1 1 d U . . H2A H -0.0366 0.6214 0.4190 0.033 Uiso 1 1 calc R . . H2B H 0.0854 0.7921 0.4178 0.033 Uiso 1 1 calc R . . C3 C -0.08572(17) 0.84219(16) 0.57697(16) 0.0229(3) Uani 1 1 d U . . C4 C -0.25252(18) 0.80417(17) 0.50132(17) 0.0273(4) Uani 1 1 d U . . H4A H -0.2914 0.7133 0.3950 0.033 Uiso 1 1 calc R . . C5 C -0.36279(18) 0.89595(19) 0.57770(19) 0.0309(4) Uani 1 1 d U . . H5A H -0.4752 0.8686 0.5234 0.037 Uiso 1 1 calc R . . C6 C -0.30787(18) 1.02781(18) 0.73384(19) 0.0300(4) Uani 1 1 d U . . H6A H -0.3821 1.0916 0.7872 0.036 Uiso 1 1 calc R . . C7 C -0.14278(18) 1.06532(17) 0.81128(17) 0.0258(3) Uani 1 1 d U . . H7A H -0.1056 1.1543 0.9188 0.031 Uiso 1 1 calc R . . C8 C -0.03055(16) 0.97509(16) 0.73446(16) 0.0218(3) Uani 1 1 d U . . C9 C 0.14879(17) 1.02115(17) 0.82087(17) 0.0259(4) Uani 1 1 d U . . H9A H 0.2201 1.1154 0.7985 0.031 Uiso 1 1 calc R . . H9B H 0.1493 1.0645 0.9411 0.031 Uiso 1 1 calc R . . C10 C 0.22597(18) 0.87336(18) 0.76916(18) 0.0287(4) Uani 1 1 d U . . H10A H 0.3475 0.9002 0.8169 0.034 Uiso 1 1 calc R . . O2 O 0.3455(2) 0.6041(3) 1.2773(2) 0.0310(5) Uani 0.50 1 d PU . . C11 C 0.2282(19) 0.4742(18) 1.1314(14) 0.0260(18) Uani 0.50 1 d PU . . H11A H 0.1100 0.4520 1.1400 0.031 Uiso 0.50 1 d PR . . C12 C 0.2620(11) 0.5036(11) 0.9760(11) 0.0227(12) Uani 0.50 1 d PU . . H12A H 0.2415 0.6104 0.9872 0.027 Uiso 0.50 1 d PR . . H12B H 0.1895 0.4148 0.8785 0.027 Uiso 0.50 1 d PR . . C13 C 0.446(2) 0.5147(13) 0.954(2) 0.0220(14) Uani 0.50 1 d PU . . C14 C 0.5130(15) 0.5830(7) 0.8445(13) 0.0279(14) Uani 0.50 1 d PU . . H14A H 0.4460 0.6364 0.7997 0.033 Uiso 0.50 1 d PR . . C15 C 0.6854(14) 0.583(2) 0.8088(17) 0.028(2) Uani 0.50 1 d PU . . H15A H 0.7225 0.6176 0.7235 0.033 Uiso 0.50 1 d PR . . C16 C 0.7810(19) 0.5162(17) 0.8915(15) 0.0264(18) Uani 0.50 1 d PU . . H16A H 0.8903 0.5100 0.8618 0.032 Uiso 0.50 1 d PR . . C17 C 0.7134(13) 0.4623(11) 0.9994(13) 0.0296(15) Uani 0.50 1 d PU . . H17A H 0.7898 0.4328 1.0622 0.036 Uiso 0.50 1 d PR . . C18 C 0.549(2) 0.4525(13) 1.033(2) 0.0236(15) Uani 0.50 1 d PU . . C19 C 0.4834(14) 0.3717(8) 1.1450(12) 0.0241(12) Uani 0.50 1 d PU . . H19A H 0.5681 0.4104 1.2403 0.029 Uiso 0.50 1 d PR . . H19B H 0.4642 0.2498 1.0879 0.029 Uiso 0.50 1 d PR . . C20 C 0.3396(15) 0.414(2) 1.2083(17) 0.0270(16) Uani 0.50 1 d PU . . H20A H 0.2836 0.3510 1.2666 0.032 Uiso 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0333(6) 0.0265(5) 0.0332(6) 0.0183(4) 0.0057(4) 0.0064(4) C1 0.0302(7) 0.0278(7) 0.0359(8) 0.0183(6) 0.0131(6) 0.0102(6) C2 0.0346(8) 0.0228(7) 0.0251(7) 0.0109(6) 0.0081(6) 0.0054(6) C3 0.0272(7) 0.0208(6) 0.0226(7) 0.0138(5) 0.0043(5) 0.0018(5) C4 0.0296(7) 0.0241(7) 0.0246(7) 0.0128(6) -0.0025(6) -0.0026(6) C5 0.0230(7) 0.0331(8) 0.0394(8) 0.0227(6) -0.0001(6) 0.0010(6) C6 0.0267(7) 0.0299(7) 0.0398(8) 0.0199(6) 0.0105(6) 0.0085(6) C7 0.0308(7) 0.0223(7) 0.0252(7) 0.0121(5) 0.0067(6) 0.0043(5) C8 0.0245(7) 0.0199(6) 0.0231(7) 0.0136(5) 0.0031(5) 0.0019(5) C9 0.0258(7) 0.0245(7) 0.0262(7) 0.0127(6) 0.0002(6) 0.0016(5) C10 0.0231(7) 0.0301(7) 0.0356(8) 0.0189(6) 0.0033(6) 0.0032(6) O2 0.0300(10) 0.0329(10) 0.0237(10) 0.0065(8) 0.0033(8) 0.0064(8) C11 0.020(3) 0.034(3) 0.023(2) 0.0138(18) 0.0063(19) 0.002(2) C12 0.016(2) 0.026(3) 0.025(2) 0.010(2) 0.0005(18) 0.0062(19) C13 0.0208(18) 0.022(3) 0.025(2) 0.013(3) 0.0038(16) 0.004(3) C14 0.031(2) 0.023(3) 0.028(2) 0.012(2) -0.0034(15) 0.003(3) C15 0.023(3) 0.027(2) 0.034(4) 0.015(2) 0.006(2) 0.003(2) C16 0.019(2) 0.0262(19) 0.037(4) 0.015(2) 0.003(3) 0.0078(15) C17 0.022(3) 0.023(3) 0.038(3) 0.009(2) -0.001(2) 0.0051(19) C18 0.0215(19) 0.021(3) 0.030(3) 0.013(3) 0.0014(18) 0.005(3) C19 0.0276(18) 0.023(3) 0.026(2) 0.016(2) 0.0007(15) 0.005(3) C20 0.026(3) 0.031(2) 0.024(2) 0.0164(16) 0.000(2) 0.001(2)