Square pyramidal geometry around the metal and tridentate coordination mode of the tripod in the [6-(3′-cyanophenyl)-2-pyridylmethyl]bis(2-pyridylmethyl)amine FeCl2 complex: a solid state effect
Thallaj, Nasser K.; Machkour, Ahmed; Mandon, Dominique; Welter, Richard; New Journal of Chemistry 29 (2005) 1555–; doi:10.1039/b512108f

data_7051573
_publ_section_title
;
 Square pyramidal geometry around the metal and tridentate coordination
 mode of the tripod in the
 [6-(3&#x2032;-cyanophenyl)-2-pyridylmethyl]bis(2-pyridylmethyl)amine
 FeCl2 complex: a solid state effect
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1555
_journal_paper_doi               10.1039/b512108f
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C50 H42 Cl2 Fe2 N10, C4 H10 O, Fe Cl4'
_chemical_formula_sum            'C54 H52 Cl6 Fe3 N10 O'
_chemical_formula_weight         1237.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.656(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.396(5)
_cell_length_b                   11.286(5)
_cell_length_c                   22.693(5)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5479(3)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'ATOMS V6 (Dowty, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10664
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                4138
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512108f.txt
_cod_data_source_block           nasserbinuc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051573