#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060266.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_4060266 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_formula_sum 'C11 H10 O3' _chemical_formula_weight 190.19 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.943(3) _cell_length_b 9.950(3) _cell_length_c 10.833(4) _cell_angle_alpha 90.00 _cell_angle_beta 112.996(5) _cell_angle_gamma 90.00 _cell_volume 887.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.424 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 400 _exptl_absorpt_coefficient_mu 0.104 _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 3709 _diffrn_reflns_av_R_equivalents 0.0894 _diffrn_reflns_av_sigmaI/netI 0.0555 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.89 _diffrn_reflns_theta_max 23.22 _reflns_number_total 1263 _reflns_number_gt 1179 _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^)+(0.0633P)^2^+0.2458P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1263 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.1279 _refine_ls_wR_factor_gt 0.1259 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_restrained_S_all 1.155 _refine_ls_shift/su_max 0.000 _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 C1 C 0.3081(2) 0.34293(17) 0.82257(17) 0.0262(4) Uani 1 1 d . . . H1 H 0.3701 0.2589 0.8433 0.031 Uiso 1 1 calc R . . C2 C 0.27309(19) 0.38871(17) 0.94341(16) 0.0263(5) Uani 1 1 d . . . H2A H 0.2301 0.3138 0.9765 0.032 Uiso 1 1 calc R . . H2B H 0.3736 0.4171 1.0146 0.032 Uiso 1 1 calc R . . C3 C 0.1527(2) 0.50341(17) 0.90725(16) 0.0235(4) Uani 1 1 d . . . C4 C 0.1726(2) 0.61683(18) 0.98784(16) 0.0270(4) Uani 1 1 d . . . H4 H 0.2644 0.6250 1.0669 0.032 Uiso 1 1 calc R . . C5 C 0.0552(2) 0.71814(17) 0.95032(18) 0.0295(5) Uani 1 1 d . . . H5 H 0.0685 0.7932 1.0047 0.035 Uiso 1 1 calc R . . C6 C -0.0816(2) 0.70677(17) 0.83151(18) 0.0299(5) Uani 1 1 d . . . H6 H -0.1596 0.7744 0.8063 0.036 Uiso 1 1 calc R . . C7 C -0.1017(2) 0.59380(18) 0.75015(17) 0.0283(5) Uani 1 1 d . . . H7 H -0.1927 0.5869 0.6703 0.034 Uiso 1 1 calc R . . C8 C 0.01360(19) 0.49140(16) 0.78785(16) 0.0246(4) Uani 1 1 d . . . C9 C -0.00348(19) 0.36397(17) 0.70743(16) 0.0266(4) Uani 1 1 d . . . H9A H -0.0891 0.3757 0.6193 0.032 Uiso 1 1 calc R . . H9B H -0.0347 0.2908 0.7516 0.032 Uiso 1 1 calc R . . C10 C 0.15392(19) 0.32713(18) 0.69205(16) 0.0257(4) Uani 1 1 d . . . H10 H 0.1471 0.2352 0.6577 0.031 Uiso 1 1 calc R . . C11 C 0.3225(2) 0.48711(17) 0.66056(17) 0.0278(5) Uani 1 1 d . . . O1 O 0.39973(13) 0.44789(12) 0.78833(11) 0.0287(4) Uani 1 1 d . . . O2 O 0.18118(13) 0.42144(12) 0.59968(11) 0.0296(4) Uani 1 1 d . . . O3 O 0.37234(16) 0.57146(13) 0.60664(13) 0.0371(4) Uani 1 1 d . . . 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 C1 0.0214(9) 0.0232(9) 0.0340(9) 0.0020(7) 0.0108(7) -0.0002(7) C2 0.0179(9) 0.0316(10) 0.0272(9) 0.0022(7) 0.0062(7) -0.0004(7) C3 0.0174(9) 0.0276(10) 0.0265(9) 0.0029(7) 0.0099(7) -0.0010(6) C4 0.0207(8) 0.0348(10) 0.0273(9) -0.0031(7) 0.0114(7) -0.0047(7) C5 0.0289(9) 0.0281(10) 0.0391(10) -0.0026(8) 0.0215(8) -0.0024(7) C6 0.0261(9) 0.0302(10) 0.0396(10) 0.0068(8) 0.0194(8) 0.0058(7) C7 0.0179(9) 0.0383(10) 0.0288(9) 0.0060(7) 0.0092(7) 0.0035(7) C8 0.0179(9) 0.0294(10) 0.0276(9) 0.0017(7) 0.0103(7) -0.0019(7) C9 0.0186(9) 0.0309(10) 0.0277(9) -0.0010(7) 0.0061(7) -0.0036(7) C10 0.0242(9) 0.0240(9) 0.0293(9) -0.0011(7) 0.0108(7) -0.0014(7) C11 0.0271(9) 0.0254(9) 0.0345(10) -0.0032(8) 0.0159(8) 0.0014(7) O1 0.0216(7) 0.0334(7) 0.0316(7) -0.0017(5) 0.0110(6) -0.0039(5) O2 0.0237(7) 0.0362(7) 0.0290(7) 0.0021(5) 0.0105(6) 0.0002(5) O3 0.0414(8) 0.0312(8) 0.0462(8) 0.0032(6) 0.0252(7) -0.0016(6)