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Dear Author.
When I try to convert my cif file using the web side, the conversion works fine. But when I use the source code (mBUD.py) for conversion, it reports an error. How can I fix it?
Best wishes
Andy
ValueError: could not convert string to float: '13.058(6)'
What I understood is that somehow cif2cell did not work properly. Please check if cif2cell is working properly. Please check with this cif2cell command.
cif2cell -f mofname.cif -p cif -o convertedmofname.cif
where cif2cell is the cif2cell executable, mofname.cif is the input file and convertedmofname.cif is the output file.
If it works then the input ciffile works fine and the code should execute properly.
Dear Author.
When I try to convert my cif file using the web side, the conversion works fine. But when I use the source code (mBUD.py) for conversion, it reports an error. How can I fix it?
Best wishes
Andy
ValueError: could not convert string to float: '13.058(6)'
The cif input is as followed:
#######################################################################
Cambridge Crystallographic Data Centre
CCDC
#######################################################################
If this CIF has been generated from an entry in the Cambridge
Structural Database, then it will include bibliographic, chemical,
crystal, experimental, refinement or atomic coordinate data resulting
from the CCDC's data processing and validation procedures.
#######################################################################
data_ABUFUA
_chemical_formula_moiety '(C12 H12 Fe1 O6)n'
_chemical_name_systematic
catena-((\m
2-3,3'-(1,4-Phenylene)bis(acrylato))-diaqua-iron)_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
space_group_name_Hall '-P 2ybc'
loop
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a 13.058(6)
_cell_length_b 6.386(3)
_cell_length_c 7.409(3)
_cell_angle_alpha 90
_cell_angle_beta 90.001(7)
_cell_angle_gamma 90
_cell_volume 617.825
_exptl_crystal_colour orange
_exptl_crystal_description prism
cell_formula_units_Z 2
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_thermal_displace_type
Fe1 Fe 0.5000 0.0000 0.5000 0.0199 Uani
C1 C 0.3552(5) 0.2471(10) 0.2500(9) 0.0193 Uani
O1 O 0.4105(4) 0.0892(8) 0.2698(7) 0.0330 Uani
C2 C 0.2062(6) 0.0625(13) 0.3762(11) 0.0353 Uani
H1 H 0.2489 -0.0535 0.3850 0.0430 Uiso
C3 C 0.0733(6) -0.1515(12) 0.5219(12) 0.0367 Uani
H2 H 0.1219 -0.2572 0.5332 0.0440 Uiso
C4 C 0.1002(6) 0.0359(13) 0.4382(12) 0.0363 Uani
C5 C 0.2470(6) 0.2364(13) 0.3088(12) 0.0373 Uani
H3 H 0.2063 0.3552 0.2982 0.0450 Uiso
O2 O 0.3870(5) 0.4193(8) 0.1875(8) 0.0383 Uani
C6 C 0.0239(7) 0.1830(14) 0.4120(13) 0.0437 Uani
H4 H 0.0385 0.3051 0.3486 0.0530 Uiso
Fe2 Fe -0.5000 0.0000 0.5000 0.0199 Uani
Fe3 Fe -0.5000 -0.5000 1.0000 0.0199 Uani
Fe4 Fe 0.5000 0.5000 0.0000 0.0199 Uani
C7 C -0.3552(5) -0.2471(10) 0.7500(9) 0.0193 Uani
O4 O -0.4105(4) -0.0892(8) 0.7302(7) 0.0330 Uani
C8 C -0.2062(6) -0.0625(13) 0.6238(11) 0.0353 Uani
H7 H -0.2489 0.0535 0.6150 0.0430 Uiso
C9 C -0.0733(6) 0.1515(12) 0.4781(12) 0.0367 Uani
H8 H -0.1219 0.2572 0.4668 0.0440 Uiso
C10 C -0.1002(6) -0.0359(13) 0.5618(12) 0.0363 Uani
C11 C -0.2470(6) -0.2364(13) 0.6912(12) 0.0373 Uani
H9 H -0.2063 -0.3552 0.7018 0.0450 Uiso
O6 O -0.3870(5) -0.4193(8) 0.8125(8) 0.0383 Uani
C12 C -0.0239(7) -0.1830(14) 0.5880(13) 0.0437 Uani
H10 H -0.0385 -0.3051 0.6514 0.0530 Uiso
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
Fe1 0.0156(6) 0.0187(7) 0.0254(7) 0.0006(6) 0.0026(5) 0.0024(5)
C1 0.014(3) 0.023(3) 0.021(3) 0.002(3) 0.001(2) -0.002(3)
O1 0.037(3) 0.027(3) 0.035(3) 0.005(2) -0.006(2) 0.005(2)
C2 0.027(4) 0.042(4) 0.037(4) 0.003(3) 0.011(3) -0.003(3)
C3 0.019(3) 0.033(4) 0.058(5) 0.011(4) 0.003(4) 0.001(3)
C4 0.023(4) 0.038(4) 0.048(5) 0.008(4) 0.009(3) -0.008(3)
C5 0.024(4) 0.037(4) 0.051(5) 0.008(4) 0.009(4) -0.002(3)
O2 0.043(3) 0.025(3) 0.047(3) 0.004(2) 0.024(3) -0.004(2)
C6 0.039(5) 0.039(5) 0.053(5) 0.016(4) 0.015(4) -0.009(4)
Fe2 0.0156 0.0187 0.0254 0.0006 0.0026 0.0024
Fe3 0.0156 0.0187 0.0254 -0.0006 0.0026 -0.0024
Fe4 0.0156 0.0187 0.0254 -0.0006 0.0026 -0.0024
C7 0.014 0.023 0.021 0.002 0.001 -0.002
O4 0.037 0.027 0.035 0.005 -0.006 0.005
C8 0.027 0.042 0.037 0.003 0.011 -0.003
C9 0.019 0.033 0.058 0.011 0.003 0.001
C10 0.023 0.038 0.048 0.008 0.009 -0.008
C11 0.024 0.037 0.051 0.008 0.009 -0.002
O6 0.043 0.025 0.047 0.004 0.024 -0.004
C12 0.039 0.039 0.053 0.016 0.015 -0.009
loop
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 1_555 1_555
C1 O1 1_555 1_555
C2 H1 1_555 1_555
C3 H2 1_555 1_555
C4 C2 1_555 1_555
C5 C1 1_555 1_555
H3 C5 1_555 1_555
O2 C1 1_555 1_555
C6 C4 1_555 1_555
H4 C6 1_555 1_555
Fe2 O4 1_555 1_555
Fe3 O6 1_555 1_555
Fe4 O2 1_555 1_555
C7 O4 1_555 1_555
C8 H7 1_555 1_555
C9 C6 1_555 1_555
H8 C9 1_555 1_555
C10 C8 1_555 1_555
C11 C7 1_555 1_555
H9 C11 1_555 1_555
O6 C7 1_555 1_555
C12 C3 1_555 1_555
H10 C12 1_555 1_555
C2 C5 1_555 1_555
C3 C4 1_555 1_555
C8 C11 1_555 1_555
C9 C10 1_555 1_555
C10 C12 1_555 1_555
#END
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