#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003688.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_2003688 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1418 _journal_page_last 1420 _publ_section_title ; \a-Naphthoflavone ; _chemical_formula_sum 'C19 H12 O2' _chemical_formula_structural 'C19 H12 O2' _chemical_formula_weight 272.29 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 14.788(4) _cell_length_b 7.470(2) _cell_length_c 24.188(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2672.0(11) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 45 _exptl_absorpt_coefficient_mu 0.696 _cell_measurement_temperature 293(2) _exptl_crystal_description needle _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_colour 'pale yellow' _chemical_compound_source 'recrystallized from benzene at room temperature' _diffrn_measurement_device 'P4' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2382 _reflns_number_total 1769 _reflns_number_observed 1487 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_theta_max 56.60 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 1 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0399 _refine_ls_wR_factor_obs 0.0960 _refine_ls_wR_factor_all 0.1034 _refine_ls_goodness_of_fit_obs 1.142 _refine_ls_goodness_of_fit_all 1.112 _refine_ls_number_reflns 1769 _refine_ls_number_parameters 238 _refine_ls_hydrogen_treatment 'All H atom parameters refined' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0462P)^2^ + 0.5380P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.123 _refine_diff_density_min -0.185 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 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 C1 1 -0.03036(13) 0.1485(3) 0.67626(7) 0.0426(5) C2 1 -0.0407(2) 0.0483(3) 0.72444(8) 0.0552(6) C3 1 -0.1144(2) 0.0748(4) 0.75841(10) 0.0645(7) C4 1 -0.1780(2) 0.2022(4) 0.74550(10) 0.0662(7) C5 1 -0.1689(2) 0.3031(4) 0.69802(10) 0.0624(7) C6 1 -0.09588(14) 0.2745(3) 0.66298(9) 0.0518(6) C7 1 0.04832(13) 0.1191(3) 0.64003(7) 0.0402(5) C8 1 0.12805(13) 0.0491(3) 0.65484(8) 0.0462(5) C9 1 0.19999(14) 0.0180(3) 0.61580(8) 0.0446(5) C10 1 0.17788(12) 0.0676(3) 0.55896(7) 0.0402(5) C11 1 0.23877(14) 0.0361(3) 0.51489(8) 0.0486(6) C12 1 0.21800(14) 0.0840(3) 0.46266(9) 0.0515(6) C13 1 0.13430(13) 0.1676(3) 0.45022(8) 0.0436(5) C14 1 0.1110(2) 0.2213(3) 0.39597(8) 0.0516(6) C15 1 0.0293(2) 0.2977(3) 0.38491(9) 0.0544(6) C16 1 -0.0333(2) 0.3254(3) 0.42700(8) 0.0503(6) C17 1 -0.01359(14) 0.2764(3) 0.48018(8) 0.0431(5) C18 1 0.07033(12) 0.1979(2) 0.49290(7) 0.0369(5) C19 1 0.09558(12) 0.1444(2) 0.54715(7) 0.0360(5) O1 1 0.03107(8) 0.1720(2) 0.58699(5) 0.0420(4) O2 1 0.27408(9) -0.0452(2) 0.62897(6) 0.0613(5) H2 1 0.0048(17) -0.0494(34) 0.7337(9) 0.075(8) H3 1 -0.1190(17) 0.0038(37) 0.7917(11) 0.083(8) H4 1 -0.2257(18) 0.2268(38) 0.7694(12) 0.088(9) H5 1 -0.2125(18) 0.3964(37) 0.6866(10) 0.080(8) H6 1 -0.0902(14) 0.3440(29) 0.6286(9) 0.056(6) H8 1 0.1347(13) 0.0172(28) 0.6935(9) 0.052(6) H11 1 0.2957(15) -0.0276(28) 0.5238(8) 0.052(6) H12 1 0.2621(15) 0.0595(31) 0.4313(9) 0.067(7) H14 1 0.1534(15) 0.1988(30) 0.3659(9) 0.062(6) H15 1 0.0132(16) 0.3371(31) 0.3464(10) 0.072(7) H16 1 -0.0921(15) 0.3822(30) 0.4193(9) 0.062(7) H17 1 -0.0561(14) 0.2957(26) 0.5086(8) 0.046(6) 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 C1 0.0439(11) -0.0080(10) -0.0023(8) 0.0518(12) -0.0049(9) 0.0322(11) C2 0.0622(15) -0.0093(13) 0.0013(10) 0.069(2) 0.0001(11) 0.0344(11) C3 0.069(2) -0.021(2) 0.0091(12) 0.086(2) -0.0045(13) 0.0384(13) C4 0.0524(15) -0.0188(14) 0.0101(12) 0.097(2) -0.0217(15) 0.0489(14) C5 0.0508(14) 0.0001(13) 0.0018(12) 0.080(2) -0.0129(13) 0.0565(15) C6 0.0502(12) -0.0035(11) -0.0001(10) 0.0640(14) -0.0034(11) 0.0410(12) C7 0.0472(12) -0.0079(9) -0.0026(8) 0.0448(12) 0.0019(9) 0.0286(10) C8 0.0486(12) -0.0048(10) -0.0070(9) 0.0553(13) 0.0053(10) 0.0345(11) C9 0.0426(12) -0.0029(10) -0.0100(9) 0.0464(12) -0.0003(9) 0.0448(12) C10 0.0370(11) -0.0024(9) -0.0037(8) 0.0441(11) -0.0018(9) 0.0394(11) C11 0.0407(12) 0.0040(10) -0.0022(10) 0.0563(14) -0.0057(11) 0.0488(13) C12 0.0458(12) 0.0026(11) 0.0055(10) 0.0661(15) -0.0069(11) 0.0425(12) C13 0.0456(12) -0.0074(10) 0.0009(9) 0.0496(12) -0.0053(9) 0.0356(11) C14 0.0556(14) -0.0066(11) 0.0029(10) 0.0653(15) -0.0039(11) 0.0339(11) C15 0.066(2) -0.0060(12) -0.0079(11) 0.0609(15) 0.0044(11) 0.0361(12) C16 0.0525(14) 0.0000(11) -0.0112(10) 0.0533(13) 0.0013(10) 0.0451(13) C17 0.0427(12) -0.0009(10) -0.0028(9) 0.0487(12) -0.0010(10) 0.0379(11) C18 0.0398(11) -0.0072(8) -0.0037(8) 0.0375(11) -0.0023(9) 0.0334(10) C19 0.0374(10) -0.0057(9) 0.0019(8) 0.0390(11) -0.0035(8) 0.0317(10) O1 0.0404(7) 0.0009(6) 0.0004(6) 0.0536(8) 0.0024(6) 0.0320(7) O2 0.0478(9) 0.0108(8) -0.0132(7) 0.0809(12) 0.0032(8) 0.0551(9)