<i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide and <i>N</i>,<i>N</i>'-bis(3-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
Yao-Cheng Shi; Bei-Bei Zhu; Xiao-Bi Jing; Acta Crystallographica Section C 62 (2006) m559–m562; doi:10.1107/S0108270106041345

data_2015643
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
 and
 <i>N</i>,<i>N</i>'-bis(3-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
;
_journal_coeditor_code           GD3052
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m559
_journal_page_last               m562
_journal_paper_doi               10.1107/S0108270106041345
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C12 H11 N2 O1)2]'
_chemical_formula_moiety         'C24 H22 Fe N4 O2'
_chemical_formula_sum            'C24 H22 Fe N4 O2'
_chemical_formula_weight         454.31
_chemical_name_systematic
;
N,N'-bis(3-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.305(17)
_cell_angle_beta                 89.53(2)
_cell_angle_gamma                84.831(19)
_cell_formula_units_Z            1
_cell_length_a                   6.386(3)
_cell_length_b                   7.882(3)
_cell_length_c                   9.987(4)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     499.0(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Rigaku Corporation & Molecular Structure Corporation, 2001)'
_computing_data_reduction
'CrystalStructure (Rigaku Corporation & Molecular Structure Corporation, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'OSCAIL-X and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL-X (McArdle, 2005) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4908
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1602
_reflns_number_total             1810
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gd3052.cif
_cod_data_source_block           II
_cod_database_code               2015643
_cod_database_fobs_code          2015643