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_4325831
_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         'C42 H28 Fe N6 S6, C7 H8'
_chemical_formula_sum            'C49 H36 Fe N6 S6'
_chemical_formula_weight         957.05
_chemical_name_systematic
; 
 ? 
;
_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                102.549(3)
_cell_angle_beta                 91.113(4)
_cell_angle_gamma                106.291(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1613(5)
_cell_length_b                   15.1701(9)
_cell_length_c                   16.5684(10)
_cell_measurement_reflns_used    21361
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     2384.1(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.102
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8363
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4436
_reflns_number_total             8363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic2010503_si_003.cif
_cod_data_source_block           k1014
_cod_database_code               4325831