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_2101126
_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         'C18 H30 N2 Fe I2'
_chemical_formula_structural     '[C18 H30 N2 Fe]2^+^  2[I]^-^'
_chemical_formula_sum            'C18 H30 Fe I2 N2'
_chemical_formula_weight         584.10
_chemical_name_common
'Hexamethylferrocenediylbis(methylammonium iodide)'
_chemical_name_systematic
;
 Hexa-N-methylferrocene-1,1'-diylbis(methylammonium iodide)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.909(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1457(12)
_cell_length_b                   12.3446(6)
_cell_length_c                   14.5295(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      15.0
_cell_volume                     4379.5(4)
_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'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7840
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        'decay of 2.5% during data collection'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.48
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       90E2(5)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.70
_refine_ls_hydrogen_treatment    'refU;  CH riding 0.95 \%A'
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.046
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          4482
_reflns_number_total             7589
_reflns_observed_criterion       I~net~>3.0\s(I~net~)
_cod_data_source_file            li1071.cif
_cod_data_source_block           2
_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 24 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_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H30 N2 Fe I2'
_cod_database_code               2101126