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【答案】应助回帖
感谢参与，应助指数 +1
MOF-523和Al(OH)(bpdc)同构，下面是Al(OH)(bpdc)的cif数据，你新建个记事本，粘贴进去，把后缀改成cif保存就行。
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at https://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_Al-Bpdc
_database_code_depnum_ccdc_archive 'CCDC 691979'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.micromeso.2009.02.020 2009
_audit_update_record
;
2008-06-17 deposited with the CCDC. 2023-02-25 downloaded from the CCDC.
;
_chemical_formula_sum 'C56 H36 Al4 O20'
_chemical_formula_weight 1100.53
_cell_length_a 22.698(2)
_cell_length_b 6.60721(14)
_cell_length_c 19.2398(13)
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_volume 2885.4(5)
_cell_formula_units_Z 8
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I m m a'
_symmetry_int_tables_number 74
_symmetry_space_group_name_Hall -I_2b_2
_chemical_name_common Al(OH)(bpdc)
_diffrn_ambient_temperature 293
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.540598
_diffrn_source_type 'STOE StadiP'
# 8. REFINEMENT DATA
_refine_special_details
; ?
;
# Use the next field to give any special details about the fitting of the
# powder pattern.
_pd_proc_ls_special_details
; ?
;
# The next three items are given as text.
_pd_proc_ls_profile_function ?
_pd_proc_ls_background_function ?
_pd_proc_ls_pref_orient_corr
; ?
;
# The following profile R-factors are NOT CORRECTED for background
# The sum is extended to all non-excluded points.
# These are the current CIF standard
_pd_proc_ls_prof_R_factor 4.2456
_pd_proc_ls_prof_wR_factor 5.7088
_pd_proc_ls_prof_wR_expected 5.1296
# The following profile R-factors are CORRECTED for background
# The sum is extended to all non-excluded points.
# These items are not in the current CIF standard, but are defined above
_pd_proc_ls_prof_cR_factor 18.1630
_pd_proc_ls_prof_cwR_factor 15.9360
_pd_proc_ls_prof_cwR_expected 14.3193
# The following items are not in the CIF standard, but are defined above
_pd_proc_ls_prof_chi2 1.2385
_pd_proc_ls_prof_echi2 1.2385
# Items related to LS refinement
_refine_ls_R_I_factor 3.0390
_refine_ls_number_reflns 560
_refine_ls_number_parameters 31
_refine_ls_number_restraints 0
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.
_pd_proc_2theta_range_min 2.9974
_pd_proc_2theta_range_max 49.9874
_pd_proc_2theta_range_inc 0.010000
_pd_proc_wavelength 1.540598
_pd_meas_number_of_points 4700
_cell_measurement_theta_min 3.0
_cell_measurement_theta_max 49.9
_pd_meas_2theta_range_inc 0.010000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y,-z+1/2
-x,-y+1/2,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y,z+1/2
x,y+1/2,-z
x+1/2,y+1/2,z+1/2
x,-y,-z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x,y,z
x,-y+1/2,z
x+1/2,y,-z+1/2
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
C ? 1.200
Al ? 1.200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
AL1 0.00000 0.50000 0.00000 0.00000 1.00000 Uiso AL
O2 0.00000 0.25000 0.03030 0.00000 1.00000 Uiso O
O1 0.05640 0.57629 0.06057 0.00000 1.00000 Uiso O
C1 0.07662 0.75000 0.08146 0.00000 1.00000 Uiso C
C2 0.12672 0.75000 0.13180 0.00000 1.00000 Uiso C
C3 0.15137 0.56744 0.15550 0.00000 1.00000 Uiso C
C4 0.19940 0.56744 0.20173 0.00000 1.00000 Uiso C
C5 0.22430 0.75000 0.22548 0.00000 1.00000 Uiso C
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
AL1 O2 1.7516(5) . ?
AL1 O1 1.8030(7) . ?
C1 C2 1.4937(5) . ?
C3 C4 1.4070(2) . ?
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
O2 AL1 O1 92.782(5) . 3_555 ?
AL1 O2 AL1 141.122(5) . 2_565 ?
OA1 O1 C1 89.514(8) 3_565 7_555 ?
O1 C1 O1 124.015(4) . 2_575 ?
O1 C1 C2 117.990(8) . 3_555 ? |
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