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【求助】MS打开CIF文件时程序自动退出
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从CCDC搞到txt文件后，改后缀为.cif，然后MS打开，程序会自动退出。mercury可以正常打开的。请问有解决办法吗？谢谢。 附上原文件。 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_CPO-27-Mg _database_code_depnum_ccdc_archive 'CCDC 668974' _pd_block_id 2006-04-18T11:58|DHTP122RLOR2|dhtp122| _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-04-18T11:58 _audit_author_name dhtp122 _audit_update_record ; 2006-04-18T11:58 Initial CIF as created by GSAS2CIF ; #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour yellow # use ICDD colour descriptions _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 74 _refine_ls_goodness_of_fit_all 2.38 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; Aquomagnesium-2,5-dioxo-1,4-benzenedicarboxylate hydrate ; _chemical_name_common ? _chemical_formula_moiety 'C4 Mg O4, 4(O1.25)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall '-R 3' _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 _cell_special_details ; ? ; _geom_special_details ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Mg2(dhtp)(H2O)2*8H2O _cell_length_a 26.02607(6) _cell_length_b 26.02607 _cell_length_c 6.758722(30) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 3964.719(17) _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z 101 +x+1/3,+y+2/3,+z+2/3 102 -y+1/3,x-y+2/3,+z+2/3 103 y-x+1/3,-x+2/3,+z+2/3 -101 -x+2/3,-y+1/3,-z+1/3 -102 +y+2/3,y-x+1/3,-z+1/3 -103 x-y+2/3,+x+1/3,-z+1/3 201 +x+2/3,+y+1/3,+z+1/3 202 -y+2/3,x-y+1/3,+z+1/3 203 y-x+2/3,-x+1/3,+z+1/3 -201 -x+1/3,-y+2/3,-z+2/3 -202 +y+1/3,y-x+2/3,-z+2/3 -203 x-y+1/3,+x+2/3,-z+2/3 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 0.40113(24) 0.41958(25) 0.7468(8) 1.0 Uiso 0.0004(16) 18 C C2 0.45333(28) 0.45781(29) 0.8862(9) 1.0 Uiso 0.0123(19) 18 C C3 0.49620(30) 0.51598(30) 0.7891(8) 1.0 Uiso 0.0111(19) 18 C C4 0.54217(30) 0.55212(29) 0.9258(11) 1.0 Uiso 0.0285(21) 18 Mg Mg1 0.65048(9) 0.61512(9) 0.64538(28) 1.0 Uiso 0.0190(6) 18 O O1 0.40416(14) 0.43959(17) 0.5674(5) 1.0 Uiso 0.0151(12) 18 O O2 0.36180(16) 0.37120(15) 0.8109(5) 1.0 Uiso 0.0164(12) 18 O O3 0.58373(17) 0.60612(17) 0.8426(6) 1.0 Uiso 0.0317(15) 18 O O4 0.65528(16) 0.54450(14) 0.7926(5) 1.0 Uiso 0.0172(13) 18 O O5 0.69465(19) 0.54725(18) 0.1893(6) 1.25 Uiso 0.1269(22) 18 O O6 0.7468(5) 0.50561(29) 0.6644(11) 1.25 Uiso 0.419(5) 18 O O7 0.7338(4) 0.3535(7) 1.0816(10) 1.25 Uiso 0.718(11) 18 O O8 0.5540(4) 0.15683(27) 0.5088(9) 1.25 Uiso 0.279(4) 18 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'C4 Mg O9.00' _chemical_formula_weight 216.34 _cell_formula_units_Z 18 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.540(7) . 1_555 N C1 Mg1 2.904(6) . -1_666 N C1 O1 1.307(5) . 1_555 N C1 O2 1.238(6) . 1_555 N C2 C1 1.540(7) . 1_555 N C2 C3 1.510(7) . 1_555 N C2 C4 1.313(6) . -1_667 N C3 C2 1.510(7) . 1_555 N C3 C4 1.430(7) . 1_555 N C4 C2 1.313(6) . -1_667 N C4 C3 1.430(7) . 1_555 N C4 O3 1.393(6) . 1_555 N Mg1 C1 2.904(6) . -1_666 N Mg1 Mg1 3.0515(25) . 102_654 N Mg1 Mg1 3.0515(25) . 203_565 N Mg1 O1 2.023(4) . -1_666 N Mg1 O2 2.070(4) . -102_445 N Mg1 O2 2.1657(35) . -203_445 N Mg1 O3 2.108(4) . 1_555 N Mg1 O3 1.974(4) . 102_654 N Mg1 O4 2.148(4) . 1_555 N O1 C1 1.307(5) . 1_555 N O1 Mg1 2.023(4) . -1_666 N O2 C1 1.238(6) . 1_555 N O2 Mg1 2.070(4) . -103_435 N O2 Mg1 2.1657(35) . -202_345 N O3 C4 1.393(6) . 1_555 N O3 Mg1 2.108(4) . 1_555 N O3 Mg1 1.974(4) . 203_565 N O4 Mg1 2.148(4) . 1_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 O1 116.9(5) 1_555 . 1_555 N C2 C1 O2 117.2(6) 1_555 . 1_555 N O1 C1 O2 125.8(5) 1_555 . 1_555 N C1 C2 C3 110.7(6) 1_555 . 1_555 N C1 C2 C4 127.0(7) 1_555 . -1_667 N C3 C2 C4 121.6(6) 1_555 . -1_667 N C2 C3 C4 109.5(5) 1_555 . 1_555 N C2 C4 C3 128.6(7) -1_667 . 1_555 N C2 C4 O3 119.2(8) -1_667 . 1_555 N C3 C4 O3 112.0(7) 1_555 . 1_555 N Mg1 Mg1 Mg1 108.52(8) 102_654 . 203_565 N Mg1 Mg1 O1 86.51(10) 102_654 . -1_666 N Mg1 Mg1 O2 91.13(13) 102_654 . -102_556 N Mg1 Mg1 O2 42.68(9) 102_654 . -203_556 N Mg1 Mg1 O3 133.46(16) 102_654 . 1_555 N Mg1 Mg1 O3 43.31(13) 102_654 . 102_654 N Mg1 Mg1 O4 135.82(17) 102_654 . 1_555 N Mg1 Mg1 O1 132.15(18) 203_565 . -1_666 N Mg1 Mg1 O2 45.17(9) 203_565 . -102_556 N Mg1 Mg1 O2 71.71(12) 203_565 . -203_556 N Mg1 Mg1 O3 39.97(12) 203_565 . 1_555 N Mg1 Mg1 O3 123.25(15) 203_565 . 102_654 N Mg1 Mg1 O4 104.39(11) 203_565 . 1_555 N O1 Mg1 O2 175.39(22) -1_666 . -102_556 N O1 Mg1 O2 95.43(16) -1_666 . -203_556 N O1 Mg1 O3 96.96(18) -1_666 . 1_555 N O1 Mg1 O3 99.16(17) -1_666 . 102_654 N O1 Mg1 O4 92.76(17) -1_666 . 1_555 N O2 Mg1 O2 80.18(9) -102_556 . -203_556 N O2 Mg1 O3 81.80(15) -102_556 . 1_555 N O2 Mg1 O3 81.73(17) -102_556 . 102_654 N O2 Mg1 O4 91.69(16) -102_556 . 1_555 N O2 Mg1 O3 90.92(19) -203_556 . 1_555 N O2 Mg1 O3 82.59(15) -203_556 . 102_654 N O2 Mg1 O4 171.44(17) -203_556 . 1_555 N O3 Mg1 O3 163.11(20) 1_555 . 102_654 N O3 Mg1 O4 90.53(18) 1_555 . 1_555 N O3 Mg1 O4 93.69(19) 102_654 . 1_555 N C1 O1 Mg1 119.87(35) 1_555 . -1_666 N C1 O2 Mg1 128.5(4) 1_555 . -103_435 N C1 O2 Mg1 134.7(4) 1_555 . -202_345 N Mg1 O2 Mg1 92.15(13) -103_435 . -202_345 N C4 O3 Mg1 123.27(35) 1_555 . 1_555 N C4 O3 Mg1 127.6(4) 1_555 . 203_565 N Mg1 O3 Mg1 96.72(20) 1_555 . 203_565 N # Powder diffraction data for histogram 1 _pd_instr_location ; SNBL, ESRF, Grenoble, France ; _diffrn_ambient_temperature 295 _diffrn_source synchrotron _diffrn_source_target ? _diffrn_source_type 'SNBL (BM01A), ESRF' _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method cont # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial 2 # perpendicular to # equatorial plane _pd_spec_size_equat 1 # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting capillary _pd_spec_mount_mode reflection _pd_spec_shape cylinder # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 72.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C Mg 18.0 0.000 0.000 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 International_Tables_Vol_C O 162.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_wavelength 0.49946 _diffrn_radiation_type synchrotron _pd_proc_ls_prof_R_factor 0.0543 _pd_proc_ls_prof_wR_factor 0.0720 _pd_proc_ls_prof_wR_expected 0.0304 _refine_ls_R_Fsqd_factor 0.10110 _pd_proc_ls_background_function ; GSAS Background function number 1 with 15 terms. Shifted Chebyshev function of 1st kind 1: 601.456 2: -529.607 3: 219.375 4: -120.823 5: 81.7413 6: -107.358 7: 142.784 8: -99.7216 9: 45.9047 10: -8.21136 11: -19.8086 12: 24.1428 13: -2.38660 14: -14.5966 15: 15.5460 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 1.0000 Correction is not refined. ; _exptl_absorpt_correction_T_min 0.43456 _exptl_absorpt_correction_T_max 0.43780 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.03407 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.90438, Max= 1.05154 ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 8.536 #2(GV) = 0.000 #3(GW) = 0.000 #4(GP) = 0.000 #5(LX) = 0.515 #6(LY) = 6.221 #7(S/L) = 0.0063 #8(H/L) = 0.0026 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0005 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00050 _pd_proc_info_datetime 2006-04-18T11:58:07 _pd_calc_method 'Rietveld Refinement' #---- raw/calc data loop ----- _pd_meas_2theta_range_min 0.512 _pd_meas_2theta_range_max 32.490002 _pd_meas_2theta_range_inc 0.002 _pd_proc_2theta_range_min 0.520993 _pd_proc_2theta_range_max 32.498993 _pd_proc_2theta_range_inc 0.002 _pd_meas_number_of_points 15990 _pd_proc_number_of_points 15990 _reflns_number_total 1028 _reflns_limit_h_min 0 _reflns_limit_h_max 27 _reflns_limit_k_min -13 _reflns_limit_k_max 13 _reflns_limit_l_min -7 _reflns_limit_l_max 7 _reflns_d_resolution_high 0.965 _reflns_d_resolution_low 13.013 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# [ Last edited by singlefly on 2010-3-8 at 21:17 ] |
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