scripts/cif_fix_values: tests/cases/cif_fix_values_017.inp data_2011885: WARNING, data item '_chemical_melting_point' value is 'substance decomposes befor melting', but it should be numeric, i.e. 'FLOAT' or 'INT', permitted range is [0.0;+inf], the value should be in kelvins (K) without a unit designator.
data_2011885
loop_
_publ_author_name
'Becker, Michael'
'Jansen, Martin'
_publ_section_title
;
Zinc cyanamide, ZnCN~2~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              347
_journal_page_last               348
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'ZnCN2 '
_chemical_formula_sum            'C N2 Zn'
_chemical_formula_weight         105.40
_chemical_melting_point          'substance decomposes befor melting'
_chemical_name_common            'zinc cyanamide'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8047(2)
_cell_length_b                   8.8047(2)
_cell_length_c                   5.4329(2)
_cell_measurement_temperature    293(2)
_cell_volume                     421.17(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.324
_cod_database_code               2011885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Zn1 .95308(4) .2500 .1250 .01197(9) Uani d S 1 . . Zn
C1 .7500 .0675(3) .3750 .0109(4) Uani d S 1 . . C
N1 .8084(2) .0720(2) .1705(3) .0152(3) Uani d . 1 . . N
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
Zn1 .01207(15) .01432(16) .00952(13) .000 .000 .00002(13)
C1 .0124(10) .0105(9) .0098(11) .000 -.0022(10) .000
N1 .0178(8) .0163(8) .0114(9) -.0049(6) .0026(6) -.0022(6)
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
Zn1 N1 16_544 1.9846(19) ?
Zn1 N1 3_665 1.9846(19) ?
Zn1 N1 . 2.0346(19) ?
Zn1 N1 14_454 2.0346(19) ?
Zn1 C1 10_654 2.7610(15) ?
Zn1 C1 . 2.7610(15) ?
C1 N1 . 1.2248(19) ?
C1 N1 5_655 1.2248(19) ?
C1 Zn1 10_655 2.7610(15) ?
C1 Zn1 4_645 2.8973(9) ?
C1 Zn1 4_646 2.8973(9) ?
N1 Zn1 4_645 1.9846(19) ?
