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_4083178
_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_formula_moiety         'C78 H78 Fe P4 Ru, F6 P'
_chemical_formula_sum            'C78 H78 F6 Fe P5 Ru'
_chemical_formula_weight         1441.17
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.638(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6981(6)
_cell_length_b                   36.3877(13)
_cell_length_c                   31.6438(15)
_cell_measurement_reflns_used    36446
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8921
_cell_measurement_theta_min      2.4520
_cell_volume                     18068.1(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
  1 omega  -21.00   12.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8895  -77.0000  120.0000 33

  2 omega  -96.00   -8.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8895  -37.0000  -30.0000 88

  3 omega  -95.00   11.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8895  -77.0000 -120.0000 106

  4 omega -105.00  -79.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8895  179.0000 -150.0000 26

  5 omega  -53.00   55.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4207  -37.0000 -120.0000 108

  6 omega  -13.00   95.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4207   77.0000  120.0000 108

  7 omega   34.00  103.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4207  179.0000  120.0000 69

  8 omega   34.00   59.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4207  179.0000  -90.0000 25

  9 omega -105.00  -32.00   1.0000   54.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.8895  179.0000    0.0000 73

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            101820
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         21737
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+89.6798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                15092
_reflns_number_total             21737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500328y_si_002.cif
_cod_data_source_block           ABA156
_cod_depositor_comments
'Adding full bibliography for 4083176--4083178.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4083178