Hexatriynediyl Chain Spanning Two Cp*(dppe)M Termini (M = Fe, Ru): Evidence for the Dependence of Electronic and Magnetic Couplings on the Relative Orientation of the Termini
Burgun, Alexandre; Gendron, Frédéric; Sumby, Christopher J.; Roisnel, Thierry; Cador, Olivier; Costuas, Karine; Halet, Jean-François; Bruce, Michael I.; Lapinte, Claude; Organometallics 33 (2014) 2613–; doi:10.1021/om500328y

data_4083177
_publ_section_title
;
 Hexatriynediyl Chain Spanning Two Cp*(dppe)M Termini (M = Fe, Ru):
 Evidence for the Dependence of Electronic and Magnetic Couplings on the
 Relative Orientation of the Termini
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2613
_journal_paper_doi               10.1021/om500328y
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C78 H78 Fe2 P4, 2(F6 P)'
_chemical_formula_sum            'C78 H78 F12 Fe2 P6'
_chemical_formula_weight         1540.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.2520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3924(2)
_cell_length_b                   17.2190(3)
_cell_length_c                   17.7310(3)
_cell_measurement_reflns_used    7229
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.37
_cell_measurement_wavelength     0.71073
_cell_volume                     4056.13(12)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31376
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+3.5847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                7690
_reflns_number_total             9185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500328y_si_002.cif
_cod_data_source_block           AB82
_cod_depositor_comments
'Adding full bibliography for 4083176--4083178.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4083177