Organometallic single-molecule electronics: tuning electron transport through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying the Fe-X-Au anchoring scheme from coordinative to covalent.
Lissel, Franziska; Schwarz, Florian; Blacque, Olivier; Riel, Heike; Lörtscher, Emanuel; Venkatesan, Koushik; Berke, Heinz; Journal of the American Chemical Society 136 (2014) 14560–14569; doi:10.1021/ja507672g

data_4129268
_publ_section_title
;
 Organometallic single-molecule electronics: tuning electron transport
 through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying
 the Fe-X-Au anchoring scheme from coordinative to covalent.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14560
_journal_page_last               14569
_journal_paper_doi               10.1021/ja507672g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C46 H104 Fe2 N2 P8 S2'
_chemical_formula_sum            'C46 H104 Fe2 N2 P8 S2'
_chemical_formula_weight         1108.89
_chemical_name_systematic
(\m^2^-Buta-1,3-diyne-1,4-diyl){tetrakis[ethane-1,2-diylbis(diethylphosphane-\k<i>P</i>)]}bis(thiocyanato-\k<i>N</i>)diiron
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4709)
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9951(16)
_cell_length_b                   15.3883(8)
_cell_length_c                   20.0151(13)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.83
_cell_volume                     5850.5(7)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction Ltd., 2010)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction Ltd., 2010)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction Ltd., 2010)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
;
Mercury (Macrae et al., 2006)
PLATON for Windows (Spek, 2003)
PublCIF (Westrip, 2010)
ShelXL97 (Sheldrick, 2008) 
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'ShelXL97 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega 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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14855
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.864
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2869
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0792P)^2^+18.4594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                2030
_reflns_number_total             2869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507672g_si_002.cif
_cod_data_source_block           8
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4129268
_shelxl_version_number           2013-4