2-(3-Chlorophenyl)-1-ferrocenylmethyl-1<i>H</i>-1,3-benzimidazole: an electroactive agent for anion sensor and malarial parasite studies
Gallagher, John F.; Hanlon, Keith; Howarth, Joshua; Thomas, Jean-Luc; Acta Crystallographica Section E 57 (2001) m134–m136; doi:10.1107/S1600536801003804

data_2200236
_publ_section_title
;
 2-(3-Chlorophenyl)-1-ferrocenylmethyl-1<i>H</i>-1,3-benzimidazole: an
 electroactive agent for anion sensor and malarial parasite studies
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_page_last               m136
_journal_paper_doi               10.1107/S1600536801003804
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C5 H5) (C19 H14 Cl N2)]'
_chemical_formula_moiety         'C24 H19 Cl Fe N2'
_chemical_formula_sum            'C24 H19 Cl Fe N2'
_chemical_formula_weight         426.71
_chemical_melting_point          437
_chemical_name_common            ferrocenylmethyl(chlorophenyl)benzimidazole
_chemical_name_systematic
;
2-(3-Chlorophenyl)-1-ferrocenylmethyl-1H-1,3-benzimidazole
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.542(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6838(9)
_cell_length_b                   9.9220(6)
_cell_length_c                   16.7493(14)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      4.5
_cell_volume                     1941.6(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 1998)'
_computing_publication_material  'SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  .033
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5483
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .926
_exptl_absorpt_correction_T_max  .746
_exptl_absorpt_correction_T_min  .682
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_exptl_crystal_size_mid          .24
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_refine_diff_density_min         -.55
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.6062P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                3646
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6006.cif
_cod_data_source_block           I
_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:

'_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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200236
_cod_database_fobs_code          2200236