scripts/cif_fix_values: tests/cases/cif_fix_values_045.inp data_2008199: NOTE, data name '_chemical_melting_point' was changed to '_chemical_temperature_decomposition' since the value had been given as 'decomposes at 175\%C'. The value 'decomposes at 175\%C' was changed to '448.15' -- it was converted from degrees Celsius (C) to kelvins (K).
data_2008199
loop_
_publ_author_name
'Solovyov, Leonid A.'
'Blokhin, Alexander I.'
'Mulagaleev, Ruslan F.'
'Kirik, Sergei D.'
_publ_section_title
;
Ag~2~[Pd(NH~3~)~2~(SO~3~)~2~] Powder
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              293
_journal_page_last               296
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'Ag2.01 (Pd1.01 (N H3)1.95 (S O3)1.98)'
_chemical_formula_iupac          'Ag2 [Pd (N H3)2 (SO3)2]'
_chemical_formula_structural     'Ag2 (Pd (N H3)2 (S O3)2)'
_chemical_formula_sum            'Ag2 H6 N2 O6 Pd S2'
_chemical_formula_weight         516.33
_chemical_name_common            'silver(I) diammino-disulfito-palladat(II)'
_chemical_temperature_decomposition 448.15
_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                 108.2200(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.05180(10)
_cell_length_b                   5.85100(10)
_cell_length_c                   10.3799(2)
_cell_measurement_temperature    293
_cell_volume                     406.80(3)
_diffrn_ambient_temperature      293
_[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 'decomposes at 175\%C'. The value 'decomposes at 175\%C' was
changed to '448.15' -- it was converted from degrees Celsius (C) to
kelvins (K).

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
_cod_database_code               2008199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'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_occupancy
Pd 0 0 0 1
Ag 0.4396(2) -0.2340(3) 0.14780(10) 1
S 0.2515(6) 0.2626(8) 0.03580(10) 1
O1 0.4430(10) 0.174(2) 0.1161(9) 1
O2 0.2140(10) 0.464(2) 0.1134(8) 1
O3 0.2540(10) 0.3550(10) -0.0960(10) 1
N -0.0960(10) 0.1570(10) 0.1485(9) 1
H1 -0.150 0.294 0.119 1
H2 0.010 0.176 0.223 1
H3 -0.187 0.068 0.168 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd N . . 2.078(9) yes
Pd S . . 2.288(5) yes
Pd Ag . . 3.2960(10) yes
Ag O1 . . 2.410(10) yes
Ag O1 . 3_645 2.390(9) yes
Ag O2 . 1_545 2.332(9) yes
Ag O3 . 2_655 2.490(10) yes
S O1 . . 1.450(10) yes
S O2 . . 1.500(10) yes
S O3 . . 1.480(10) yes
N O3 . 2_565 3.050(10) yes
N O3 . 4_566 3.000(10) yes
