#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100684.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_1100684 _journal_name_full 'Analytical Sciences' _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _[local]_cod_cif_authors_sg_H-M 'P 21/b 21/c 21/a' loop_ _publ_author_name ' Kitamura, Chitoshi ' ' Fujimoto, Jun ' ' Ouchi, Mikio ' ' Yoneda, Akio ' _chemical_formula_sum 'C16 H14 O2' _[local]_cod_chemical_formula_sum_orig 'C16 H14 O2 ' _chemical_formula_moiety 'C16 H14 O2 ' _chemical_formula_weight 238.29 _chemical_melting_point 407 _symmetry_cell_setting orthorhombic 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 6.3805(5) _cell_length_b 15.624(1) _cell_length_c 24.778(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2470.0(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 5975 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 _exptl_crystal_description 'Needle' _exptl_crystal_colour 'Yellow' _exptl_crystal_size_max 1.000 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type none _exptl_crystal_preparation chloroform-methanol _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 19675 _diffrn_reflns_av_R_equivalents 0.101 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9816 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9816 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 32 _reflns_number_total 2779 _reflns_number_gt 2184 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0711 _refine_ls_wR_factor_ref 0.1573 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2779 _refine_ls_number_parameters 219 _refine_ls_goodness_of_fit_ref 1.772 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0600 _refine_diff_density_max 0.17 _refine_diff_density_min -0.18 _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) ; 'O' 'O' 0.011 0.006 ;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 O(1) O 0.2775(2) 0.33282(9) 0.69050(5) 0.0605(4) Uani 1.00 d . . . O(2) O 0.3990(2) 0.11646(9) 0.51563(5) 0.0545(4) Uani 1.00 d . . . C(1) C 0.3171(3) 0.2849(1) 0.64496(7) 0.0462(5) Uani 1.00 d . . . C(2) C 0.4815(3) 0.2964(1) 0.61099(8) 0.0518(5) Uani 1.00 d . . . C(3) C 0.5119(3) 0.2410(1) 0.56605(8) 0.0501(5) Uani 1.00 d . . . C(4) C 0.3796(2) 0.1749(1) 0.55665(7) 0.0438(5) Uani 1.00 d . . . C(5) C 0.2012(2) 0.1610(1) 0.59091(7) 0.0392(4) Uani 1.00 d . . . C(6) C 0.0590(3) 0.0950(1) 0.58218(7) 0.0423(5) Uani 1.00 d . . . C(7) C -0.1138(2) 0.0817(1) 0.61602(7) 0.0409(4) Uani 1.00 d . . . C(8) C -0.2599(3) 0.0140(1) 0.60752(8) 0.0481(5) Uani 1.00 d . . . C(9) C -0.4256(3) 0.0029(1) 0.64155(8) 0.0554(6) Uani 1.00 d . . . C(10) C -0.4567(3) 0.0590(1) 0.68557(8) 0.0563(6) Uani 1.00 d . . . C(11) C -0.3219(3) 0.1244(1) 0.69510(8) 0.0507(5) Uani 1.00 d . . . C(12) C -0.1454(2) 0.1382(1) 0.66076(7) 0.0414(4) Uani 1.00 d . . . C(13) C -0.0044(3) 0.2053(1) 0.66940(7) 0.0441(5) Uani 1.00 d . . . C(14) C 0.1686(2) 0.2177(1) 0.63580(7) 0.0401(4) Uani 1.00 d . . . C(15) C 0.4282(4) 0.3951(2) 0.7050(1) 0.0732(8) Uani 1.00 d . . . C(16) C 0.5813(3) 0.1226(2) 0.48236(9) 0.0595(6) Uani 1.00 d . . . H(1) H 0.584(3) 0.343(1) 0.6176(8) 0.057(5) Uiso 1.00 calc . . . H(2) H 0.634(3) 0.252(1) 0.5430(8) 0.062(6) Uiso 1.00 calc . . . H(3) H 0.082(2) 0.056(1) 0.5515(7) 0.045(5) Uiso 1.00 calc . . . H(4) H -0.236(3) -0.024(1) 0.5763(9) 0.061(5) Uiso 1.00 calc . . . H(5) H -0.532(3) -0.044(1) 0.6365(7) 0.059(5) Uiso 1.00 calc . . . H(6) H -0.579(3) 0.050(1) 0.7096(8) 0.068(6) Uiso 1.00 calc . . . H(7) H -0.342(3) 0.163(1) 0.7262(9) 0.070(6) Uiso 1.00 calc . . . H(8) H -0.031(3) 0.242(1) 0.7003(8) 0.057(6) Uiso 1.00 calc . . . H(9) H 0.570(4) 0.369(2) 0.710(1) 0.091(8) Uiso 1.00 calc . . . H(10) H 0.380(3) 0.418(2) 0.739(1) 0.085(8) Uiso 1.00 calc . . . H(11) H 0.433(4) 0.440(2) 0.678(1) 0.086(8) Uiso 1.00 calc . . . H(12) H 0.713(3) 0.123(1) 0.5043(8) 0.066(6) Uiso 1.00 calc . . . H(13) H 0.560(3) 0.173(2) 0.460(1) 0.077(7) Uiso 1.00 calc . . . H(14) H 0.584(4) 0.065(2) 0.460(1) 0.101(8) Uiso 1.00 calc . . .