<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_2015642
_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(2-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                100.297(2)
_cell_angle_beta                 102.114(2)
_cell_angle_gamma                114.0510(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9859(2)
_cell_length_b                   9.8987(2)
_cell_length_c                   13.7459(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1042.75(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0348P)^2^+0.4231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3611
_reflns_number_total             4769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_database_code               2015642
_cod_database_fobs_code          2015642