#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003057.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_2003057 loop_ _publ_author_name 'Cho, Ching-Sheng' 'Dr Liau, Wen-Bin' 'Dr Chen, Leo-Wang' _publ_section_title ; Single-Crystal Structure Analysis of Novel Aryl Phosphinate Diglycidyl Ether ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 525 _journal_page_last 529 _journal_volume 55 _journal_year 1999 _chemical_formula_analytical ? _chemical_formula_moiety 'C24 H21 O6 P ' _chemical_formula_structural ? _chemical_formula_sum 'C24 H21 O6 P' _chemical_formula_weight 436.40 _chemical_name_common ? _chemical_name_systematic ; ? #Insert the chemical name here. ; _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.05(3) _cell_angle_beta 71.38(2) _cell_angle_gamma 76.69(3) _cell_formula_units_Z 2 _cell_length_a 8.507(3) _cell_length_b 10.613(4) _cell_length_c 12.457(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 10.94 _cell_measurement_theta_min 7.43 _cell_volume 1031.1(6) _diffrn_ambient_temperature 295 _diffrn_measurement_device 'Enraf-Nonius CAD4 ' _diffrn_measurement_method 'Theta/2theta scan b/P/b ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3632 _diffrn_reflns_reduction_process ? _diffrn_reflns_theta_max 24.92 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.17 _exptl_absorpt_correction_T_max 0.9528 _exptl_absorpt_correction_T_min 0.9178 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 456.37 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _refine_diff_density_max 4.30 _refine_diff_density_min -2.50 _refine_ls_extinction_coef 6E2(2) _refine_ls_extinction_method Larson _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.48 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type atomblock _refine_ls_number_constraints ? _refine_ls_number_parameters 299 _refine_ls_number_reflns 3619 _refine_ls_number_restraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_R_factor_all 0.063 _refine_ls_R_factor_obs 0.063 _refine_ls_shift/esd_max 0.010 _refine_ls_shift/esd_mean ? _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/(\s^2^(F)+0.0004F^2^) _refine_ls_wR_factor_all 0.057 _refine_ls_wR_factor_obs 0.057 _reflns_number_observed 2634 _reflns_number_total 3619 _reflns_observed_criterion 'Inet > 2.0\s(Inet)' _[local]_cod_chemical_formula_sum_orig 'C24 H21 O6 P ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2003057 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 _atom_site_aniso_type_symbol P 0.0412(3) 0.0364(3) 0.0391(3) -0.0121(2) -0.0130(2) -0.0002(2) P O1 0.0743(10) 0.0405(8) 0.0379(8) -0.0217(7) -0.0088(7) -0.0040(6) O O2 0.0481(8) 0.0549(9) 0.0510(9) -0.0146(7) -0.0224(7) 0.0055(7) O O3 0.0507(9) 0.0657(11) 0.0572(10) 0.0032(8) -0.0131(8) 0.0085(8) O O4 0.0670(12) 0.0783(13) 0.0946(14) -0.0305(10) 0.0007(11) 0.0164(11) O O5 0.1186(17) 0.0961(16) 0.0604(12) -0.0238(13) 0.0043(12) -0.0105(11) O O6 0.0883(14) 0.0970(15) 0.0603(12) -0.0291(11) 0.0048(10) -0.0101(10) O C1 0.0392(11) 0.0353(11) 0.0444(11) -0.0073(9) -0.0152(9) -0.0050(9) C C2 0.0719(16) 0.0387(12) 0.0527(13) -0.0134(11) -0.0194(12) -0.0028(10) C C3 0.099(2) 0.0427(14) 0.0630(16) -0.0160(13) -0.0282(15) -0.0115(12) C C4 0.0859(18) 0.0595(15) 0.0453(13) -0.0144(13) -0.0198(13) -0.0151(11) C C5 0.0646(14) 0.0485(13) 0.0425(12) -0.0173(11) -0.0144(11) -0.0037(10) C C6 0.0377(10) 0.0398(11) 0.0400(11) -0.0080(9) -0.0113(9) -0.0043(9) C C7 0.0376(10) 0.0350(11) 0.0431(11) -0.0076(8) -0.0113(9) -0.0032(9) C C8 0.0629(14) 0.0487(13) 0.0433(13) -0.0169(11) -0.0035(11) -0.0022(10) C C9 0.0806(17) 0.0437(13) 0.0584(15) -0.0246(12) -0.0047(13) 0.0039(11) C C10 0.0649(15) 0.0352(12) 0.0643(15) -0.0179(11) -0.0103(12) -0.0046(11) C C11 0.0493(12) 0.0383(12) 0.0497(12) -0.0093(10) -0.0133(10) -0.0090(10) C C12 0.0358(10) 0.0361(11) 0.0417(11) -0.0087(8) -0.0118(9) -0.0004(9) C C13 0.0410(11) 0.0406(11) 0.0434(11) -0.0080(9) -0.0104(9) -0.0070(9) C C14 0.0454(12) 0.0499(13) 0.0450(12) -0.0029(10) -0.0104(10) -0.0082(10) C C15 0.0393(12) 0.0772(17) 0.0623(15) -0.0032(11) -0.0135(11) -0.0104(13) C C16 0.0391(13) 0.0768(18) 0.0762(17) -0.0129(12) -0.0038(12) -0.0190(14) C C17 0.0519(13) 0.0536(14) 0.0598(15) -0.0212(11) 0.0015(11) -0.0077(11) C C18 0.0477(12) 0.0452(13) 0.0519(13) -0.0114(10) -0.0099(10) -0.0025(10) C C19 0.0677(16) 0.0687(17) 0.0514(14) 0.0185(13) -0.0109(12) -0.0065(13) C C20 0.088(2) 0.0664(17) 0.0721(18) 0.0075(15) -0.0336(16) -0.0075(14) C C21 0.081(2) 0.097(2) 0.095(2) 0.0012(18) -0.0298(18) 0.0199(19) C C22 0.094(2) 0.0631(18) 0.0715(18) -0.0211(16) 0.0090(16) -0.0011(14) C C23 0.061(3) 0.067(3) 0.055(2) -0.021(2) -0.012(2) 0.001(2) C C24 0.071(3) 0.103(4) 0.076(3) -0.005(3) -0.012(3) 0.024(3) C C23' 0.054(4) 0.086(5) 0.071(4) -0.020(3) -0.022(3) 0.025(4) C C24' 0.061(4) 0.066(4) 0.061(4) -0.023(3) -0.005(3) -0.010(3) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol P 0.91830(7) 0.72952(5) 0.42866(4) 0.0383(3) Uani ? . P O1 0.9139(2) 0.88184(13) 0.41924(11) 0.0509(10) Uani ? . O O2 1.01965(18) 0.65441(14) 0.50183(12) 0.0500(9) Uani ? . O O3 0.62925(19) 0.88473(16) 0.34941(13) 0.0628(10) Uani ? . O O4 0.4335(2) 0.50935(19) 0.70245(17) 0.0863(13) Uani ? . O O5 0.6501(3) 1.0762(2) 0.13093(17) 0.0982(17) Uani ? . O O6 0.3526(3) 0.3511(2) 0.93426(15) 0.0861(14) Uani ? . O C1 0.9910(2) 0.69429(19) 0.28446(17) 0.0388(11) Uani ? . C C2 0.9979(3) 0.5676(2) 0.26422(19) 0.0539(15) Uani ? . C C3 1.0522(4) 0.5342(2) 0.1545(2) 0.0658(18) Uani ? . C C4 1.0977(3) 0.6271(2) 0.0647(2) 0.0621(17) Uani ? . C C5 1.0911(3) 0.7526(2) 0.08321(18) 0.0512(14) Uani ? . C C6 1.0400(2) 0.78933(19) 0.19331(17) 0.0390(11) Uani ? . C C7 1.0431(2) 0.92132(19) 0.21477(17) 0.0387(11) Uani ? . C C8 1.1068(3) 1.0145(2) 0.12615(18) 0.0537(14) Uani ? . C C9 1.1138(3) 1.1359(2) 0.1470(2) 0.0637(16) Uani ? . C C10 1.0608(3) 1.1689(2) 0.2571(2) 0.0555(14) Uani ? . C C11 0.9971(3) 1.0809(2) 0.34569(18) 0.0453(12) Uani ? . C C12 0.9875(2) 0.96034(19) 0.32373(17) 0.0379(11) Uani ? . C C13 0.7009(3) 0.7147(2) 0.48413(17) 0.0417(12) Uani ? . C C14 0.5772(3) 0.7927(2) 0.43766(18) 0.0481(12) Uani ? . C C15 0.4131(3) 0.7708(3) 0.4793(2) 0.0609(16) Uani ? . C C16 0.3723(3) 0.6749(3) 0.5663(2) 0.0655(16) Uani ? . C C17 0.4916(3) 0.5992(2) 0.6148(2) 0.0573(14) Uani ? . C C18 0.6568(3) 0.6177(2) 0.57315(19) 0.0492(13) Uani ? . C C19 0.5078(3) 0.9919(3) 0.3251(2) 0.0695(16) Uani ? . C C20 0.5989(4) 1.0917(3) 0.2456(2) 0.0769(19) Uani ? . C C21 0.5268(4) 1.1872(3) 0.1737(3) 0.097(2) Uani ? . C C22 0.5480(4) 0.4195(3) 0.7485(3) 0.084(2) Uani ? . C C23 0.4298(5) 0.3256(4) 0.8195(3) 0.061(3) Uani ? . C C24 0.4840(6) 0.2380(6) 0.9056(4) 0.092(4) Uani ? . C C23' 0.4999(8) 0.3175(7) 0.8488(6) 0.072(4) Uani ? . C C24' 0.3475(8) 0.2776(6) 0.8532(5) 0.063(4) Uani ? . C H2 0.964 0.503 0.328 0.0657 Uiso ? . H H3 1.060 0.445 0.141 0.0764 Uiso ? . H H4 1.135 0.604 -0.013 0.0735 Uiso ? . H H5 1.121 0.817 0.019 0.0623 Uiso ? . H H8 1.146 0.992 0.049 0.0621 Uiso ? . H H9 1.158 1.199 0.084 0.0698 Uiso ? . H H10 1.069 1.254 0.272 0.0634 Uiso ? . H H11 0.959 1.103 0.424 0.0565 Uiso ? . H H15 0.328 0.825 0.446 0.0693 Uiso ? . H H16 0.257 0.659 0.595 0.0729 Uiso ? . H H18 0.743 0.563 0.605 0.0587 Uiso ? . H H19a 0.459 0.990 0.274 0.0935 Uiso ? . H H19b 0.434 1.029 0.395 0.0708 Uiso ? . H H20 0.684 1.119 0.274 0.0865 Uiso ? . H H21a 0.547 1.273 0.143 0.0988 Uiso ? . H H21b 0.414 1.188 0.176 0.0988 Uiso ? . H H22a 0.634 0.378 0.687 0.0848 Uiso ? . H H22b 0.589 0.467 0.792 0.0848 Uiso ? . H H23 0.366 0.295 0.781 0.0685 Uiso ? . H H24a 0.464 0.150 0.926 0.0914 Uiso ? . H H24b 0.599 0.232 0.913 0.0914 Uiso ? . H H23' 0.591 0.247 0.867 0.0807 Uiso ? . H H24'a 0.331 0.190 0.869 0.0736 Uiso ? . H H24'b 0.293 0.318 0.793 0.0736 Uiso ? . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B' H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B' O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B' P ? 0.090 0.095 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 1 0 0 5 0 0 -1 5