1-(4-Ferrocenylphenyl)-3-methylimidazolium iodide monohydrate
Onyancha, Douglas; McCleland, Cedric; Gerber, Thomas; Hosten, Eric; Mayer, Peter; Acta Crystallographica Section E 66 (2010) m49–; doi:10.1107/S1600536809051216

data_2224712
_publ_section_title
;
 1-(4-Ferrocenylphenyl)-3-methylimidazolium iodide monohydrate
;
_journal_coeditor_code           NG2694
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m49
_journal_paper_doi               10.1107/S1600536809051216
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H14 N2)] I, H2 O'
_chemical_formula_moiety         'C20 H19 Fe N2 +, I -, H2 O'
_chemical_formula_sum            'C20 H21 Fe I N2 O'
_chemical_formula_weight         488.143
_chemical_name_systematic
;
1-(4-Ferrocenylphenyl)-3-methylimidazolium iodide monohydrate
;
_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_block_code                Fe_cp_C15H14N2_I_H2O_no132_gerber
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.299(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3871(7)
_cell_length_b                   7.3397(2)
_cell_length_c                   16.9445(6)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2471
_cell_measurement_theta_min      4.4354
_cell_volume                     1921.56(14)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12113
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.45
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.3989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-SHAPE (Stoe & Cie, 1996) and X-RED (Stoe & Cie, 1997)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.68737(11)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3098
_reflns_number_total             3885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2694.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224712
_cod_database_fobs_code          2224712