From Molecular Wires to Molecular Resistors: TCNE, a Class-III/Class-II Mixed-Valence Chemical Switch
Burgun, Alexandre; Ellis, Benjamin G.; Roisnel, Thierry; Skelton, Brian W.; Bruce, Michael I.; Lapinte, Claude; Organometallics 33 (2014) 4209–; doi:10.1021/om500483y

data_4084238
_publ_section_title
;
 From Molecular Wires to Molecular Resistors: TCNE, a Class-III/Class-II
 Mixed-Valence Chemical Switch
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4209
_journal_paper_doi               10.1021/om500483y
_journal_volume                  33
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C84 H78  Fe N4 P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C85 H80 Cl2 Fe N4 P4 Ru'
_chemical_formula_weight         1509.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-04T17:49:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3752(7)
_cell_length_b                   15.6268(8)
_cell_length_c                   30.2427(13)
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.1361
_cell_measurement_theta_min      2.8722
_cell_volume                     7266.3(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0097758692
_diffrn_orient_matrix_UB_12      0.0460818779
_diffrn_orient_matrix_UB_13      -0.0415878076
_diffrn_orient_matrix_UB_21      -0.0380496317
_diffrn_orient_matrix_UB_22      -0.0177907508
_diffrn_orient_matrix_UB_23      -0.0855555894
_diffrn_orient_matrix_UB_31      -0.090251081
_diffrn_orient_matrix_UB_32      0.012373777
_diffrn_orient_matrix_UB_33      0.031568718
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21889
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67.36
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    5.168
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         11712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                7853
_reflns_number_total             11712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om500483y_si_002.cif
_cod_data_source_block           2FeRu
_cod_depositor_comments
'Adding full bibliography for 4084236--4084239.cif.'
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_database_code               4084238