1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium iodide
Nyamori, Vincent O.; Zulu, Siphesihle M.; Omondi, Bernard; Acta Crystallographica Section E 68 (2012) m1469–; doi:10.1107/S1600536812045400

data_2236904
_publ_section_title
;
 1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium iodide
;
_journal_coeditor_code           HG5258
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1469
_journal_paper_doi               10.1107/S1600536812045400
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C5 H5) (C10 H12 N2)] I'
_chemical_formula_moiety         'C15 H17 Fe N2 +, I -'
_chemical_formula_sum            'C15 H17 Fe I N2'
_chemical_formula_weight         408.06
_chemical_name_systematic
;
1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.927(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2745(3)
_cell_length_b                   9.3164(3)
_cell_length_c                   22.2744(9)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      3.97
_cell_volume                     1509.39(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        74
_diffrn_reflns_theta_max         74
_diffrn_reflns_theta_min         3.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.958
_exptl_absorpt_correction_T_max  0.2848
_exptl_absorpt_correction_T_min  0.1142
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions of Clark & Reid
(1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.514
_refine_diff_density_min         -1.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+3.7636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                2745
_reflns_number_total             2972
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236904
_cod_database_fobs_code          2236904