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_4087974
_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            'C59 H64 Fe P2'
_chemical_formula_weight         890.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.374(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6660(10)
_cell_length_b                   19.220(2)
_cell_length_c                   23.791(2)
_cell_measurement_reflns_used    15682
_cell_measurement_temperature    261(2)
_cell_measurement_theta_max      26.997
_cell_measurement_theta_min      2.520
_cell_volume                     4781.4(8)
_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      261(2)
_diffrn_detector_area_resol_mean 16.1852
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_av_unetI/netI     0.3085
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33381
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.520
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3645
_reflns_number_total             10362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00769_si_002.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087974
_shelxl_version_number           2014/6
_shelx_res_checksum              61650
_shelx_hkl_checksum              27132