1-Ferrocenylmethyl-2-phenyl-1<i>H</i>-1,3-benzimidazole
Gallagher, John F.; Hanlon, Keith; Howarth, Joshua; Acta Crystallographica Section E 63 (2007) m2882–m2882; doi:10.1107/S1600536807053561

data_2216621
_publ_section_title
;
 1-Ferrocenylmethyl-2-phenyl-1<i>H</i>-1,3-benzimidazole
;
_journal_coeditor_code           LH2536
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2882
_journal_page_last               m2882
_journal_paper_doi               10.1107/S1600536807053561
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5) (C19 H15 N2)]'
_chemical_formula_moiety         'C24 H20 Fe N2'
_chemical_formula_sum            'C24 H20 Fe N2'
_chemical_formula_weight         392.27
_chemical_melting_point          407
_chemical_name_systematic
;
1-Ferrocenylmethyl-2-phenyl-1H-1,3-benzimidazole
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   11.6323(12)
_cell_length_b                   13.7738(10)
_cell_length_c                   11.5398(7)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      7.0
_cell_volume                     1848.9(3)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3270
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
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_refine_ls_abs_structure_details 'Flack (1983), with 207 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.0565P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             2555
_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2216621