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singlefly

新虫 (小有名气)

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专业: 分离过程

[交流] 【求助】MS打开CIF文件时程序自动退出

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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