π-Extended and Six-Coordinate Iron(II) Complexes: Structures, Magnetic Properties, and the Electrochemical Synthesis of a Conducting Iron(II) Metallopolymer
Brandon Djukic; Takele Seda; Serge I. Gorelsky; Alan J. Lough; Martin T. Lemaire; Inorganic Chemistry 50 (2011) 7334–7343; doi:10.1021/ic2010503

data_4325830
_publ_section_title
;
 \p-Extended and Six-Coordinate Iron(II) Complexes: Structures, Magnetic
 Properties, and the Electrochemical Synthesis of a Conducting Iron(II)
 Metallopolymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7334
_journal_page_last               7343
_journal_paper_doi               10.1021/ic2010503
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C20 H14 N2 S2'
_chemical_formula_sum            'C20 H14 N2 S2'
_chemical_formula_weight         346.45
_chemical_melting_point          429
_chemical_name_common            N-(2,5-dithienylphenyl)-2-pyridinalimine
_chemical_name_systematic
;
(NE)-N-(pyridin-2-ylmethylidene)-2,5-bis(thiophen-2-yl)aniline
;
_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                80.7610(10)
_cell_angle_beta                 85.089(2)
_cell_angle_gamma                83.5010(10)
_cell_formula_units_Z            4
_cell_length_a                   5.7605(4)
_cell_length_b                   16.4249(13)
_cell_length_c                   18.2271(14)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     1687.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21401
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       rod
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.764
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.204
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+1.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                5303
_reflns_number_total             7685
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2010503_si_002.cif
_cod_data_source_block           bd487_0m
_cod_database_code               4325830