Double Insertion of Thiophene Rings in Polyynediyl Chains to Stabilize Nanoscaled Molecular Wires with [Cp*(dppe)Fe] Termini
Roué, Séverine; Sahnoune, Hiba; Toupet, Loïc; Halet, Jean-François; Lapinte, Claude; Organometallics 35 (2016) 2057–; doi:10.1021/acs.organomet.6b00209

data_4086579
_publ_section_title
;
 Double Insertion of Thiophene Rings in Polyynediyl Chains to Stabilize
 Nanoscaled Molecular Wires with [Cp*(dppe)Fe] Termini
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2057
_journal_paper_doi               10.1021/acs.organomet.6b00209
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C88 H82 Fe2 P4 S2'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_length_a                   11.81270(10)
_cell_length_b                   14.3695(2)
_cell_length_c                   23.0200(3)
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_cell_measurement_theta_min      2.329
_cell_volume                     3625.14(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
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_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      120(2)
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     865
_refine_ls_number_reflns         14829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+4.6738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12174
_reflns_number_total             14829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00209_si_003.cif
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_shelx_res_checksum              55681
_shelx_hkl_checksum              10469