Structures of (ferrocenylmethyl)trimethylammonium iodide and hexa-<i>N</i>-methylferrocene-1,1'-diylbis(methylammonium iodide)
Ferguson, George; Gallagher, John F.; Glidewell, Christopher; Zakaria, Choudhury M.; Acta Crystallographica Section B 50 (1994) 146–150; doi:10.1107/S0108768193010985

data_2101125
_publ_section_title
;
 Structures of (ferrocenylmethyl)trimethylammonium iodide and
 hexa-<i>N</i>-methylferrocene-1,1'-diylbis(methylammonium iodide)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              146
_journal_page_last               150
_journal_paper_doi               10.1107/S0108768193010985
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H20 N Fe I'
_chemical_formula_structural     '[C14 H20 N Fe]+ [I]-'
_chemical_formula_sum            'C14 H20 Fe I N'
_chemical_formula_weight         385.07
_chemical_name_common            '(Ferrocenylmethyl)trimethylammonium Iodide'
_chemical_name_systematic
;
(Ferrocenylmethyl)trimethylammonium Iodide
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.792(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6236(5)
_cell_length_b                   13.5926(10)
_cell_length_c                   12.8623(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      19.9
_cell_volume                     1470.26(16)
_computing_cell_refinement       'Enraf Nonius CAD-4 software'
_computing_data_collection       'Enraf Nonius CAD-4 software'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX, ORTEPII and PLUTON'
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_diffrn_measurement_device       'Nonius CAD-4'
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_cod_data_source_file            li1071.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1470.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H20 N Fe I'
_cod_database_code               2101125