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hbwuzheng木虫 (正式写手)
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[交流]
请问：我这句话加在哪里（送10个金币）？
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我的一个单晶，经检测出现下面的问题： ‘Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?‘ 我们的分子中有一个已知构型的参考，因此应该是 rm, 但是我不知道才cif文件中应该加在那里,请高人指点。拜托了！帮我解决好，可以送10个金币！ |
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给你个参考，无a类错误的，你肯定能查出来
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data_(2) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H14 Cd Cl2 N4' _chemical_formula_sum 'C18 H14 Cd Cl2 N4' _chemical_formula_weight 469.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.8116(4) _cell_length_b 10.0669(6) _cell_length_c 12.8482(8) _cell_angle_alpha 102.7070(10) _cell_angle_beta 94.1230(10) _cell_angle_gamma 97.0470(10) _cell_volume 848.49(9) _cell_formula_units_Z 2 _cell_measurement_temperature 292(2) _cell_measurement_reflns_used 4923 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 26.5 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.838 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 464 _exptl_absorpt_coefficient_mu 1.610 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.560 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details '(SADABS; Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 292(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 'CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 7310 _diffrn_reflns_av_R_equivalents 0.0151 _diffrn_reflns_av_sigmaI/netI 0.0204 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 26.07 _reflns_number_total 3332 _reflns_number_gt 3122 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction 'SHELXS97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS97 (Sheldrick, 1997)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0251P)^2^+0.6510P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3332 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0222 _refine_ls_wR_factor_ref 0.0561 _refine_ls_wR_factor_gt 0.0550 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _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 Cd Cd 1.26189(2) 0.017862(18) -0.426706(13) 0.03128(7) Uani 1 1 d . . . Cl1 Cl 0.93483(8) -0.15032(6) -0.45483(5) 0.03599(14) Uani 1 1 d . . . Cl2 Cl 1.41619(8) -0.17749(6) -0.55096(5) 0.03436(13) Uani 1 1 d . . . N1 N 1.4586(3) -0.0064(2) -0.27056(15) 0.0326(4) Uani 1 1 d . . . N2 N 1.1677(3) 0.1564(2) -0.26462(16) 0.0331(4) Uani 1 1 d . . . C17 C 1.4525(3) 0.0889(2) -0.17889(18) 0.0295(5) Uani 1 1 d . . . N3 N 1.7170(3) 0.2286(2) 0.09019(17) 0.0403(5) Uani 1 1 d . . . N4 N 1.4004(4) 0.3820(2) 0.10266(17) 0.0416(5) Uani 1 1 d . . . C18 C 1.2932(3) 0.1742(2) -0.17470(19) 0.0300(5) Uani 1 1 d . . . C12 C 1.5767(4) 0.2104(3) 0.00682(19) 0.0339(5) Uani 1 1 d . . . C13 C 1.5913(4) 0.1069(2) -0.08957(19) 0.0319(5) Uani 1 1 d . . . C4 C 1.2740(4) 0.2685(3) -0.07958(19) 0.0338(5) Uani 1 1 d . . . C1 C 1.0154(4) 0.2274(3) -0.2607(2) 0.0401(6) Uani 1 1 d . . . H1 H 0.9279 0.2147 -0.3222 0.048 Uiso 1 1 calc R . . C10 C 1.8553(6) 0.3389(3) 0.2706(2) 0.0607(9) Uani 1 1 d . . . H10A H 1.8489 0.2536 0.2945 0.073 Uiso 1 1 calc R . . H10B H 1.9847 0.3558 0.2453 0.073 Uiso 1 1 calc R . . C15 C 1.7458(4) -0.0738(3) -0.1898(2) 0.0433(6) Uani 1 1 d . . . H15 H 1.8443 -0.1305 -0.1961 0.052 Uiso 1 1 calc R . . C3 C 1.1114(4) 0.3416(3) -0.0782(2) 0.0442(7) Uani 1 1 d . . . H3 H 1.0920 0.4044 -0.0162 0.053 Uiso 1 1 calc R . . C2 C 0.9815(4) 0.3200(3) -0.1684(2) 0.0472(7) Uani 1 1 d . . . H2 H 0.8718 0.3667 -0.1681 0.057 Uiso 1 1 calc R . . C6 C 1.5364(5) 0.3978(3) 0.1855(2) 0.0444(7) Uani 1 1 d . . . C11 C 1.6982(4) 0.3205(3) 0.1782(2) 0.0424(6) Uani 1 1 d . . . C16 C 1.6019(4) -0.0850(3) -0.2749(2) 0.0381(6) Uani 1 1 d . . . H16 H 1.6064 -0.1506 -0.3379 0.046 Uiso 1 1 calc R . . C14 C 1.7402(4) 0.0219(3) -0.0966(2) 0.0402(6) Uani 1 1 d . . . H14 H 1.8343 0.0304 -0.0385 0.048 Uiso 1 1 calc R . . C5 C 1.4202(4) 0.2890(3) 0.01250(19) 0.0348(5) Uani 1 1 d . . . C7 C 1.5145(6) 0.4991(3) 0.2872(2) 0.0620(9) Uani 1 1 d . . . H7A H 1.5447 0.5915 0.2764 0.074 Uiso 1 1 calc R . . H7B H 1.3771 0.4865 0.3029 0.074 Uiso 1 1 calc R . . C8 C 1.6451(8) 0.4859(5) 0.3810(3) 0.0912(14) Uani 1 1 d . . . H8A H 1.6588 0.5721 0.4344 0.109 Uiso 1 1 calc R . . H8B H 1.5767 0.4157 0.4118 0.109 Uiso 1 1 calc R . . C9 C 1.8386(9) 0.4531(5) 0.3646(3) 0.110(2) Uani 1 1 d . . . H9B H 1.8934 0.4294 0.4288 0.132 Uiso 1 1 calc R . . H9A H 1.9210 0.5352 0.3566 0.132 Uiso 1 1 calc R . . 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 Cd 0.02658(10) 0.04116(12) 0.02435(10) 0.00296(7) -0.00101(7) 0.00853(7) Cl1 0.0276(3) 0.0446(3) 0.0376(3) 0.0140(3) -0.0009(2) 0.0067(2) Cl2 0.0286(3) 0.0357(3) 0.0353(3) -0.0002(2) 0.0012(2) 0.0072(2) N1 0.0355(11) 0.0379(11) 0.0243(10) 0.0042(8) 0.0034(8) 0.0102(9) N2 0.0309(10) 0.0409(11) 0.0261(10) 0.0051(9) -0.0025(8) 0.0076(9) C17 0.0314(12) 0.0330(12) 0.0247(12) 0.0069(9) 0.0027(9) 0.0066(10) N3 0.0464(13) 0.0438(12) 0.0285(11) 0.0052(9) -0.0076(9) 0.0100(10) N4 0.0560(14) 0.0388(12) 0.0280(11) 0.0012(9) -0.0015(10) 0.0145(10) C18 0.0299(12) 0.0345(12) 0.0262(12) 0.0072(10) 0.0021(9) 0.0070(10) C12 0.0378(13) 0.0369(13) 0.0268(12) 0.0078(10) -0.0022(10) 0.0074(11) C13 0.0357(13) 0.0356(13) 0.0258(12) 0.0077(10) 0.0019(10) 0.0107(10) C4 0.0380(13) 0.0357(13) 0.0283(12) 0.0066(10) 0.0009(10) 0.0109(10) C1 0.0328(13) 0.0533(16) 0.0337(14) 0.0073(12) -0.0036(10) 0.0125(12) C10 0.078(2) 0.0587(19) 0.0379(16) 0.0042(14) -0.0247(16) 0.0135(17) C15 0.0421(15) 0.0509(16) 0.0412(15) 0.0092(13) 0.0066(12) 0.0241(13) C3 0.0508(16) 0.0489(16) 0.0338(14) 0.0026(12) 0.0021(12) 0.0239(13) C2 0.0436(15) 0.0566(17) 0.0427(16) 0.0060(13) 0.0010(12) 0.0243(13) C6 0.0628(18) 0.0403(14) 0.0267(13) 0.0027(11) -0.0052(12) 0.0091(13) C11 0.0579(17) 0.0368(14) 0.0292(13) 0.0050(11) -0.0093(12) 0.0066(12) C16 0.0433(14) 0.0415(14) 0.0296(13) 0.0028(11) 0.0053(11) 0.0153(12) C14 0.0401(14) 0.0496(15) 0.0333(13) 0.0106(12) -0.0013(11) 0.0166(12) C5 0.0440(14) 0.0344(13) 0.0258(12) 0.0045(10) 0.0001(10) 0.0111(11) C7 0.092(3) 0.0520(18) 0.0357(16) -0.0064(14) -0.0026(16) 0.0204(18) C8 0.130(4) 0.096(3) 0.0339(18) -0.0173(19) -0.015(2) 0.035(3) C9 0.166(5) 0.097(3) 0.051(2) -0.020(2) -0.054(3) 0.060(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd N1 2.4060(19) . y Cd N2 2.414(2) . y Cd Cl1 2.5787(6) . y Cd Cl2 2.6245(6) . y Cd Cl2 2.6271(6) 2_854 ? Cd Cl1 2.6322(6) 2_754 ? Cl1 Cd 2.6322(6) 2_754 ? Cl2 Cd 2.6271(6) 2_854 ? N1 C16 1.327(3) . ? N1 C17 1.352(3) . ? N2 C1 1.328(3) . ? N2 C18 1.352(3) . ? C17 C13 1.398(3) . ? C17 C18 1.461(3) . ? N3 C11 1.319(3) . ? N3 C12 1.348(3) . ? N4 C6 1.328(3) . ? N4 C5 1.347(3) . ? C18 C4 1.399(3) . ? C12 C5 1.400(3) . ? C12 C13 1.451(3) . ? C13 C14 1.401(3) . ? C4 C3 1.402(3) . ? C4 C5 1.452(3) . ? C1 C2 1.391(4) . ? C1 H1 0.9300 . ? C10 C9 1.495(5) . ? C10 C11 1.503(4) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C15 C14 1.368(4) . ? C15 C16 1.391(4) . ? C15 H15 0.9300 . ? C3 C2 1.366(4) . ? C3 H3 0.9300 . ? C2 H2 0.9300 . ? C6 C11 1.422(4) . ? C6 C7 1.500(4) . ? C16 H16 0.9300 . ? C14 H14 0.9300 . ? C7 C8 1.486(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.416(7) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9B 0.9700 . ? C9 H9A 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cd N2 68.61(6) . . y N1 Cd Cl1 108.82(5) . . y N2 Cd Cl1 92.14(5) . . y N1 Cd Cl2 91.59(5) . . y N2 Cd Cl2 159.04(5) . . y Cl1 Cd Cl2 87.74(2) . . y N1 Cd Cl2 83.10(5) . 2_854 ? N2 Cd Cl2 99.09(5) . 2_854 ? Cl1 Cd Cl2 166.08(2) . 2_854 ? Cl2 Cd Cl2 84.69(2) . 2_854 ? N1 Cd Cl1 155.53(5) . 2_754 ? N2 Cd Cl1 91.17(5) . 2_754 ? Cl1 Cd Cl1 84.72(2) . 2_754 ? Cl2 Cd Cl1 109.67(2) . 2_754 ? Cl2 Cd Cl1 86.84(2) 2_854 2_754 ? Cd Cl1 Cd 95.28(2) . 2_754 ? Cd Cl2 Cd 95.31(2) . 2_854 ? C16 N1 C17 118.3(2) . . ? C16 N1 Cd 123.42(16) . . ? C17 N1 Cd 116.41(15) . . ? C1 N2 C18 118.4(2) . . ? C1 N2 Cd 124.51(16) . . ? C18 N2 Cd 116.66(15) . . ? N1 C17 C13 122.3(2) . . ? N1 C17 C18 117.8(2) . . ? C13 C17 C18 119.8(2) . . ? C11 N3 C12 117.5(2) . . ? C6 N4 C5 117.5(2) . . ? N2 C18 C4 122.6(2) . . ? N2 C18 C17 117.5(2) . . ? C4 C18 C17 119.9(2) . . ? N3 C12 C5 121.2(2) . . ? N3 C12 C13 118.4(2) . . ? C5 C12 C13 120.4(2) . . ? C17 C13 C14 118.0(2) . . ? C17 C13 C12 119.9(2) . . ? C14 C13 C12 122.1(2) . . ? C18 C4 C3 117.4(2) . . ? C18 C4 C5 120.1(2) . . ? C3 C4 C5 122.4(2) . . ? N2 C1 C2 122.7(2) . . ? N2 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C9 C10 C11 114.8(3) . . ? C9 C10 H10A 108.6 . . ? C11 C10 H10A 108.6 . . ? C9 C10 H10B 108.6 . . ? C11 C10 H10B 108.6 . . ? H10A C10 H10B 107.5 . . ? C14 C15 C16 119.1(2) . . ? C14 C15 H15 120.5 . . ? C16 C15 H15 120.5 . . ? C2 C3 C4 119.6(2) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C3 C2 C1 119.2(2) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? N4 C6 C11 121.0(2) . . ? N4 C6 C7 118.2(3) . . ? C11 C6 C7 120.8(3) . . ? N3 C11 C6 121.6(2) . . ? N3 C11 C10 116.8(3) . . ? C6 C11 C10 121.6(2) . . ? N1 C16 C15 123.0(2) . . ? N1 C16 H16 118.5 . . ? C15 C16 H16 118.5 . . ? C15 C14 C13 119.3(2) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? N4 C5 C12 121.2(2) . . ? N4 C5 C4 119.1(2) . . ? C12 C5 C4 119.7(2) . . ? C8 C7 C6 113.5(3) . . ? C8 C7 H7A 108.9 . . ? C6 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? C6 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C9 C8 C7 118.4(4) . . ? C9 C8 H8A 107.7 . . ? C7 C8 H8A 107.7 . . ? C9 C8 H8B 107.7 . . ? C7 C8 H8B 107.7 . . ? H8A C8 H8B 107.1 . . ? C8 C9 C10 116.6(4) . . ? C8 C9 H9B 108.1 . . ? C10 C9 H9B 108.1 . . ? C8 C9 H9A 108.1 . . ? C10 C9 H9A 108.1 . . ? H9B C9 H9A 107.3 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.07 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.573 _refine_diff_density_min -0.386 _refine_diff_density_rms 0.062 |
2楼2008-04-20 13:20:51
li_junxia6281
木虫 (著名写手)
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3楼2008-06-18 17:52:02
4楼2008-06-18 19:19:31