2,7-Fluorenediyl-Bridged Complexes Containing Electroactive “Fe(η5-C5Me5)(κ2-dppe)C≡C‒” End Groups: Molecular Wires and Remarkable Nonlinear Electrochromes
Malvolti, Floriane; Rouxel, Cédric; Triadon, Amédée; Grelaud, Guillaume; Richy, Nicolas; Mongin, Olivier; Blanchard-Desce, Mireille; Toupet, Loic; Razak, Fazira I. Abdul; Stranger, Robert; Samoc, Marek; Yang, Xinwei; Wang, Genmiao; Barlow, Adam; Cifuentes, Marie P.; Humphrey, Mark G.; Paul, Frédéric; Organometallics 34 (2015) 5418–; doi:10.1021/acs.organomet.5b00769

data_4087975
_publ_section_title
;
 2,7-Fluorenediyl-Bridged Complexes Containing Electroactive
 &#x201C;Fe(\h5-C5Me5)(\k2-dppe)C\\tb C--&#x201D; End Groups: Molecular
 Wires and Remarkable Nonlinear Electrochromes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5418
_journal_paper_doi               10.1021/acs.organomet.5b00769
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C148 H152 Fe2 P4'
_chemical_formula_weight         2166.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5784(3)
_cell_length_b                   12.0204(2)
_cell_length_c                   45.8478(9)
_cell_measurement_reflns_used    21418
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.577
_cell_volume                     11841.6(3)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            44819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       prism
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         12931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8552
_reflns_number_total             12931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00769_si_002.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4087975
_shelxl_version_number           2014/6
_shelx_res_checksum              19138
_shelx_hkl_checksum              79942