Long-Range Intramolecular Electronic Communication in Bis(ferrocenylethynyl) Complexes Incorporating Conjugated Heterocyclic Spacers: Synthesis, Crystallography, and Electrochemistry
Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Kieran C. Molloy; Paul R. Raithby; Thomas P. Robinson; Sara E. C. Dale; Frank Marken; Inorganic Chemistry 52 (2013) 4898–4908; doi:10.1021/ic3024887

data_4334589
_publ_section_title
;
 Long-Range Intramolecular Electronic Communication in
 Bis(ferrocenylethynyl) Complexes Incorporating Conjugated Heterocyclic
 Spacers: Synthesis, Crystallography, and Electrochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4898
_journal_page_last               4908
_journal_paper_doi               10.1021/ic3024887
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H28 Fe2 N2 S'
_chemical_formula_sum            'C42 H28 Fe2 N2 S'
_chemical_formula_weight         704.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                100.757(5)
_cell_angle_beta                 97.360(6)
_cell_angle_gamma                92.718(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6536(5)
_cell_length_b                   12.7415(7)
_cell_length_c                   16.5787(11)
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    149.8(6)
_cell_measurement_theta_max      26.3153
_cell_measurement_theta_min      2.8026
_cell_volume                     1571.00(17)
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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        CrysAlisPro, Agilent Technologies,
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
        J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
        J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
        XL, G.M. Sheldrick, Acta Cryst.
        (2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149.8(6)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.012057
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_diffrn_orient_matrix_UB_13      0.0287433
_diffrn_orient_matrix_UB_21      0.0200549
_diffrn_orient_matrix_UB_22      0.026833
_diffrn_orient_matrix_UB_23      -0.0318825
_diffrn_orient_matrix_UB_31      -0.0907275
_diffrn_orient_matrix_UB_32      0.0082014
_diffrn_orient_matrix_UB_33      -0.0095667
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13087
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4398
_reflns_number_total             6388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3024887_si_001_3.cif
_cod_data_source_block           123ref
_cod_original_cell_volume        1571.01(17)
_cod_database_code               4334589