30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102521
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C60 H120 Fe6 N12 O24'
_chemical_formula_sum            'C60 H120 Fe6 N12 O24'
_chemical_formula_weight         1728.78
_chemical_name_systematic
;bis(mu!4$-N,N-Diethylcarbamato-O,O',O'',O''')-tetrakis(mu!3$-N,N-diethylcarba-
mato-O,O',O'')-hexakis(mu!2$-N,N-diethylcarbamato-O,O')-hexa-iron
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.939(2)
_cell_length_b                   25.243(4)
_cell_length_c                   16.0480(10)
_cell_measurement_temperature    0
_cell_volume                     8482.4(17)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             3168
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               2102521