scripts/cif_fix_values: tests/cases/cif_fix_values_047.inp data_2007089: NOTE, data name '_chemical_melting_point' was changed to '_chemical_temperature_decomposition' since the value had been given as 'decomp. 120\%C'. The value 'decomp. 120\%C' was changed to '393.15' -- it was converted from degrees Celsius (C) to kelvins (K).
data_2007089
loop_
_publ_author_name
'Horst Worzala'
'Goetze, Thomas '
'Fratzky, Dietmar'
'Manfred  Meisel'
_publ_section_title
;
Redetermination of Monoclinic VOHPO~4~.2H~2~O
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              283
_journal_page_last               285
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     (VOHPO4)2H2O
_chemical_formula_iupac          'VOHPO4 ,2H2 O'
_chemical_formula_moiety         '(V O2 +),(H O4 P 2-),2(H2 O)'
_chemical_formula_sum            'H5 O7 P V'
_chemical_formula_weight         198.95
_chemical_name_common            ' \a-vanadium(IV) hydrogenphosphat dihydrat'
_chemical_temperature_decomposition 393.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.597(2)
_cell_length_b                   7.4220(10)
_cell_length_c                   9.466(2)
_cell_measurement_temperature    293(2)
_cell_volume                     531.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_meas      2.479(3)
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'decomp. 120\%C'. The value 'decomp. 120\%C' was changed to
'393.15' -- it was converted from degrees Celsius (C) to kelvins (K).

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
_cod_database_code               2007089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
V .47583(3) .14693(3) .24294(2) .00918(7) Uani d . 1 . . V
P .71860(4) .15044(4) -.01271(3) .00895(8) Uani d . 1 . . P
O1 .69442(12) .13399(13) .14468(9) .01234(17) Uani d . 1 . . O
O2 .62124(13) .18385(12) .42377(10) .01402(18) Uani d . 1 . . O
O3 .32805(12) .02016(12) .09453(10) .01462(19) Uani d . 1 . . O
O4 .92307(13) .18722(15) -.01210(11) .0177(2) Uani d . 1 . . O
O5 .28260(14) .08682(15) .37142(11) .0175(2) Uani d . 1 . . O
O6 .57351(13) -.14677(12) .29533(10) .01454(18) Uani d . 1 . . O
O7 -.02456(15) -.08323(18) .26944(13) .0242(2) Uani d . 1 . . O
H1 -.031(4) -.151(3) .330(3) .049(8) Uiso d . 1 . . H
H2 -.109(3) -.034(3) .255(3) .040(7) Uiso d . 1 . . H
H3 .312(3) .039(3) .447(3) .047(7) Uiso d . 1 . . H
H4 .189(3) .041(3) .340(2) .042(6) Uiso d . 1 . . H
H5 .957(3) .170(3) -.087(3) .045(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V .01209(11) .00742(10) .00788(10) -.00026(7) .00026(7) -.00065(7)
P .01048(14) .00866(14) .00752(14) -.00021(10) -.00008(10) -.00027(10)
O1 .0133(4) .0153(4) .0083(4) .0006(3) .0009(3) .0016(3)
O2 .0208(5) .0107(4) .0098(4) -.0028(3) -.0029(3) -.0006(3)
O3 .0180(4) .0107(4) .0142(4) .0003(3) -.0037(3) -.0030(3)
O4 .0122(4) .0228(5) .0185(5) -.0032(4) .0040(4) -.0045(4)
O5 .0164(4) .0218(5) .0145(5) -.0028(4) .0026(4) .0020(4)
O6 .0191(4) .0104(4) .0140(4) -.0010(3) .0006(3) .0005(3)
O7 .0156(5) .0323(6) .0247(6) .0029(4) .0021(4) .0054(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V O6 2_655 1.6094(10) ?
V O3 . 1.9541(10) ?
V O2 . 1.9660(11) ?
V O1 . 1.9815(11) ?
V O5 . 2.0429(12) ?
V O6 . 2.3406(10) ?
P O3 3_655 1.5088(10) ?
P O1 . 1.5234(10) ?
P O2 4_565 1.5285(10) ?
P O4 . 1.5766(11) ?
O2 P 4_566 1.5285(10) ?
O3 P 3_655 1.5088(10) ?
O4 H5 . .79(3) ?
O5 H3 . .81(3) ?
O5 H4 . .82(2) ?
O6 V 2_645 1.6094(10) ?
O7 H1 . .77(3) ?
O7 H2 . .74(2) ?
