2-Ferrocenyl-<i>N</i>-(6-methyl-2-pyridyl)benzamide
Gallagher, John F.; Alley, Steven; Lough, Alan J.; Acta Crystallographica Section E 66 (2010) m396–; doi:10.1107/S1600536810008342

data_2225745
_publ_section_title
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 2-Ferrocenyl-<i>N</i>-(6-methyl-2-pyridyl)benzamide
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_journal_coeditor_code           TK2637
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_paper_doi               10.1107/S1600536810008342
_journal_volume                  66
_journal_year                    2010
_chemical_formula_analytical     'C23 H20 Fe N2 O'
_chemical_formula_iupac          '[Fe (C5 H5) (C18 H15 N2 O)]'
_chemical_formula_moiety         'C23 H20 Fe N2 O'
_chemical_formula_structural     'C23 H20 Fe N2 O'
_chemical_formula_sum            'C23 H20 Fe N2 O'
_chemical_formula_weight         396.26
_chemical_name_common            'o-6-picoline derivative'
_chemical_name_systematic
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2-Ferrocenyl-<i>N</i>-(6-methyl-2-pyridyl)benzamide
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_space_group_IT_number           161
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_symmetry_space_group_name_Hall  'R 3 -2"c'
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_cell_length_b                   22.8234(9)
_cell_length_c                   36.9342(15)
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_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     16661.7(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PREP8 (Ferguson, 1998)'
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'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
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_diffrn_ambient_temperature      150.0(10)
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_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f, \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -44
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_diffrn_reflns_theta_max         25.07
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_refine_ls_abs_structure_details 'Flack (1983), 2941 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(18)
_refine_ls_extinction_coef       0.000083(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                4606
_reflns_number_total             6243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2637.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2225745
_cod_database_fobs_code          2225745