1-Benzyl-3-(ferrocenylmethyl)imidazolium iodide
Hui Hua; Guo-Sheng Huang; Yong-Min Liang; Xiao-Li Wu; Yong-Xiang Ma; Bao-Hua Chen; Acta Crystallographica Section E 60 (2004) m761–m763; doi:10.1107/S1600536804011006

data_2203737
_publ_section_title
;
 1-Benzyl-3-(ferrocenylmethyl)imidazolium iodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m761
_journal_page_last               m763
_journal_paper_doi               10.1107/S1600536804011006
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe (C5 H5) (C16 H16 N2)] I'
_chemical_formula_moiety         'C21 H21 Fe N2 +, I -'
_chemical_formula_sum            'C21 H21 Fe I N2'
_chemical_formula_weight         484.15
_chemical_name_systematic
;
1-Benzyl-3-(ferrocenylmethyl)imidazolium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.086(2)
_cell_length_b                   11.043(2)
_cell_length_c                   13.729(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      14.79
_cell_measurement_theta_min      2.80
_cell_volume                     1982.6(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4120
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        3.49
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.8450
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.466
_refine_ls_extinction_coef       0.0032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2818
_reflns_number_total             3593
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6308.cif
_cod_data_source_block           3
_cod_original_cell_volume        1982.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203737
_cod_database_fobs_code          2203737