scripts/cif_molecule: tests/cases/cif_molecule_028.inp data_2014244: WARNING, disorder group '-1' is not mapped to itself by any non-unity symmetry operator.
scripts/cif_molecule: tests/cases/cif_molecule_028.inp data_2014244: WARNING, disorder group '-2' is not mapped to itself by any non-unity symmetry operator.
data_2014244_molecule_0
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2004
_journal_volume                  60
_journal_page_first              o617
_journal_page_last               o622
_publ_section_title
;
Supramolecular structures of three configurational isomers of
1-phenylethanaminium malate(1-)
;
loop_
_publ_author_name
'Turkington, David E.'
'Ferguson, George'
'Lough, Alan J.'
'Glidewell, Christopher'
_[local]_cod_src_chemical_formula_moiety 'C8 H12 N + , C4 H5 O5 -'
_[local]_cod_src_chemical_formula_sum 'C12 H17 N O5'
_[local]_cod_src_chemical_formula_iupac 'C8 H12 N + , C4 H5 O5 -'
_cell_length_a                   6.4227(5)
_cell_length_b                   13.5815(10)
_cell_length_c                   7.5439(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.665(4)
_cell_angle_gamma                90.00
_cell_measurement_temperature    150.0(10)
_diffrn_ambient_temperature      150.0(10)
_chemical_formula_sum            'C8 H12 N'
_cod_data_source_file            cif_molecule_028.inp
_cod_data_source_block           2014244
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
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_occupancy
_atom_site_refinement_flags
_atom_site_calc_flag
N1 N 0.733900 0.500000 0.656900 0.0311(4) 1 . d
C11 C 0.590800 0.341220 0.505200 0.0340(5) 1 . d
C12 C 0.628600 0.339900 0.333900 0.0444(6) 1 . d
C13 C 0.480700 0.293500 0.180800 0.0534(7) 1 . d
C14 C 0.295400 0.247960 0.197300 0.0546(7) 1 . d
C15 C 0.256100 0.249100 0.366300 0.0529(7) 1 . d
C16 C 0.402700 0.295370 0.518500 0.0412(5) 1 . d
C17 C 0.747000 0.389410 0.676400 0.0336(5) 1 . d
C18 C 0.985200 0.358300 0.716600 0.0424(5) 1 . d
H12 H 0.756000 0.370700 0.321400 0.053 1 R calc
H13 H 0.507100 0.293200 0.063900 0.064 1 R calc
H14 H 0.195500 0.215900 0.092400 0.065 1 R calc
H15 H 0.128500 0.218300 0.378100 0.063 1 R calc
H16 H 0.374500 0.295800 0.634700 0.049 1 R calc
H17 H 0.701000 0.370800 0.786700 0.040 1 R calc
H1A H 0.590500 0.519000 0.617900 0.047 1 R calc
H1B H 0.798600 0.519400 0.571500 0.047 1 R calc
H1C H 0.804700 0.528300 0.769500 0.047 1 R calc
H18C H 0.995700 0.286400 0.725200 0.064 1 R calc
H18A_1_655 H 1.075500 0.387400 0.835200 0.064 1 R calc
H18B_1_655 H 1.038000 0.381100 0.615300 0.064 1 R calc
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
N1 N1 1_555 1 x,y,z 555 0 0 0 2 1
C11 C11 1_555 1 x,y,z 555 0 0 0 2 1
C12 C12 1_555 1 x,y,z 555 0 0 0 2 1
C13 C13 1_555 1 x,y,z 555 0 0 0 2 1
C14 C14 1_555 1 x,y,z 555 0 0 0 2 1
C15 C15 1_555 1 x,y,z 555 0 0 0 2 1
C16 C16 1_555 1 x,y,z 555 0 0 0 2 1
C17 C17 1_555 1 x,y,z 555 0 0 0 2 1
C18 C18 1_555 1 x,y,z 555 0 0 0 2 1
H12 H12 1_555 1 x,y,z 555 0 0 0 2 1
H13 H13 1_555 1 x,y,z 555 0 0 0 2 1
H14 H14 1_555 1 x,y,z 555 0 0 0 2 1
H15 H15 1_555 1 x,y,z 555 0 0 0 2 1
H16 H16 1_555 1 x,y,z 555 0 0 0 2 1
H17 H17 1_555 1 x,y,z 555 0 0 0 2 1
H1A H1A 1_555 1 x,y,z 555 0 0 0 2 1
H1B H1B 1_555 1 x,y,z 555 0 0 0 2 1
H1C H1C 1_555 1 x,y,z 555 0 0 0 2 1
H18C H18C 1_555 1 x,y,z 555 0 0 0 2 1
H18A_1_655 H18A 1_655 1 x,y,z 655 1 0 0 2 1
H18B_1_655 H18B 1_655 1 x,y,z 655 1 0 0 2 1
data_2014244_molecule_1
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2004
_journal_volume                  60
_journal_page_first              o617
_journal_page_last               o622
_publ_section_title
;
Supramolecular structures of three configurational isomers of
1-phenylethanaminium malate(1-)
;
loop_
_publ_author_name
'Turkington, David E.'
'Ferguson, George'
'Lough, Alan J.'
'Glidewell, Christopher'
_[local]_cod_src_chemical_formula_moiety 'C8 H12 N + , C4 H5 O5 -'
_[local]_cod_src_chemical_formula_sum 'C12 H17 N O5'
_[local]_cod_src_chemical_formula_iupac 'C8 H12 N + , C4 H5 O5 -'
_cell_length_a                   6.4227(5)
_cell_length_b                   13.5815(10)
_cell_length_c                   7.5439(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.665(4)
_cell_angle_gamma                90.00
_cell_measurement_temperature    150.0(10)
_diffrn_ambient_temperature      150.0(10)
_chemical_formula_sum            'C4 H5 O5'
_cod_data_source_file            cif_molecule_028.inp
_cod_data_source_block           2014244
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
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_occupancy
_atom_site_refinement_flags
_atom_site_calc_flag
C1 C 0.112700 0.556260 0.383200 0.0364(5) 1 . d
C2 C 0.154000 0.525800 0.199800 0.0318(8) 0.745(8) P d
C3 C 0.303500 0.600000 0.149500 0.0342(9) 0.745(8) P d
O1 O 0.283500 0.565540 0.524720 0.0384(4) 1 . d
H2A H 0.225000 0.459400 0.216500 0.038 0.745(8) PR calc
H3A H 0.444800 0.604800 0.252500 0.041 0.745(8) PR calc
H3B H 0.233500 0.665800 0.130400 0.041 0.745(8) PR calc
C4_1_554 C 0.344400 0.565700 -0.031300 0.0445(6) 1 . d
H3_1_554 H 0.227800 0.589500 -0.273000 0.063 1 R calc
H5_1_455 H -0.155100 0.525900 0.096800 0.066 1 R calc
O2_1_455 O -0.079400 0.559130 0.383400 0.0396(4) 1 . d
O3_1_554 O 0.196700 0.603100 -0.175800 0.0418(4) 1 . d
O4_1_554 O 0.497300 0.515810 -0.041200 0.0507(5) 1 . d
O5_1_455 O -0.051600 0.521370 0.051800 0.0442(5) 1 . d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C1 C1 1_555 1 x,y,z 555 0 0 0 2 1 A -1
C2 C2 1_555 1 x,y,z 555 0 0 0 2 1 A -1
C3 C3 1_555 1 x,y,z 555 0 0 0 2 1 A -1
O1 O1 1_555 1 x,y,z 555 0 0 0 2 1 A -1
H2A H2A 1_555 1 x,y,z 555 0 0 0 2 1 A -1
H3A H3A 1_555 1 x,y,z 555 0 0 0 2 1 A -1
H3B H3B 1_555 1 x,y,z 555 0 0 0 2 1 A -1
C4_1_554 C4 1_554 1 x,y,z 554 0 0 -1 2 1 A -1
H3_1_554 H3 1_554 1 x,y,z 554 0 0 -1 2 1 A -1
H5_1_455 H5 1_455 1 x,y,z 455 -1 0 0 2 1 A -1
O2_1_455 O2 1_455 1 x,y,z 455 -1 0 0 2 1 A -1
O3_1_554 O3 1_554 1 x,y,z 554 0 0 -1 2 1 A -1
O4_1_554 O4 1_554 1 x,y,z 554 0 0 -1 2 1 A -1
O5_1_455 O5 1_455 1 x,y,z 455 -1 0 0 2 1 A -1
data_2014244_molecule_2
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2004
_journal_volume                  60
_journal_page_first              o617
_journal_page_last               o622
_publ_section_title
;
Supramolecular structures of three configurational isomers of
1-phenylethanaminium malate(1-)
;
loop_
_publ_author_name
'Turkington, David E.'
'Ferguson, George'
'Lough, Alan J.'
'Glidewell, Christopher'
_[local]_cod_src_chemical_formula_moiety 'C8 H12 N + , C4 H5 O5 -'
_[local]_cod_src_chemical_formula_sum 'C12 H17 N O5'
_[local]_cod_src_chemical_formula_iupac 'C8 H12 N + , C4 H5 O5 -'
_cell_length_a                   6.4227(5)
_cell_length_b                   13.5815(10)
_cell_length_c                   7.5439(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.665(4)
_cell_angle_gamma                90.00
_cell_measurement_temperature    150.0(10)
_diffrn_ambient_temperature      150.0(10)
_chemical_formula_sum            'C2 H3'
_cod_data_source_file            cif_molecule_028.inp
_cod_data_source_block           2014244
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 4
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
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_occupancy
_atom_site_refinement_flags
_atom_site_calc_flag
C21 C 0.119100 0.579600 0.180200 0.035(2) 0.255(8) PD d
C31 C 0.332100 0.537300 0.163400 0.035(2) 0.255(8) PD d
H21 H 0.102700 0.651500 0.150400 0.042 0.255(8) PR calc
H31A H 0.333500 0.464800 0.176900 0.042 0.255(8) PR calc
H31B H 0.459900 0.564700 0.262800 0.042 0.255(8) PR calc
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
_cod_molecule_atom_assembly
_cod_molecule_atom_group
C21 C21 1_555 1 x,y,z 555 0 0 0 2 1 A -2
C31 C31 1_555 1 x,y,z 555 0 0 0 2 1 A -2
H21 H21 1_555 1 x,y,z 555 0 0 0 2 1 A -2
H31A H31A 1_555 1 x,y,z 555 0 0 0 2 1 A -2
H31B H31B 1_555 1 x,y,z 555 0 0 0 2 1 A -2
