3,5-Bis(ethynyl)pyridine and 2,6-Bis(ethynyl)pyridine Spanning Two Fe(Cp*)(dppe) Units: Role of the Nitrogen Atom on the Electronic and Magnetic Couplings
Costuas, Karine; Cador, Olivier; Justaud, Frédéric; Le Stang, Sylvie; Paul, Frédéric; Monari, Antonio; Evangelisti, Stefano; Toupet, Loï C; Lapinte, Claude; Halet, Jean-François; Inorganic Chemistry 50 (2011) 12601–12622; doi:10.1021/ic2016148

data_4327117
_publ_section_title
;
 3,5-Bis(ethynyl)pyridine and 2,6-Bis(ethynyl)pyridine Spanning Two
 Fe(Cp*)(dppe) Units: Role of the Nitrogen Atom on the Electronic and
 Magnetic Couplings
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12601
_journal_page_last               12622
_journal_paper_doi               10.1021/ic2016148
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C90 H100 Fe2 N P4'
_chemical_formula_weight         1431.29
_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                67.320(3)
_cell_angle_beta                 79.629(3)
_cell_angle_gamma                84.274(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3407(4)
_cell_length_b                   18.4949(8)
_cell_length_c                   24.4587(8)
_cell_measurement_temperature    120(1)
_cell_volume                     3832.8(3)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27524
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       prism
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         15897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                10437
_reflns_number_total             15897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016148_si_004.cif
_cod_data_source_block           fp578k
_cod_database_code               4327117