Organometallic molecular wires as versatile modules for energy-level alignment of the metal-molecule-metal junction.
Sugimoto, Kaho; Tanaka, Yuya; Fujii, Shintaro; Tada, Tomofumi; Kiguchi, Manabu; Akita, Munetaka; Chemical communications (Cambridge, England) 52 (2016) 5796–5799; doi:10.1039/c6cc01705c

data_7118863
_publ_section_title
;
 Organometallic molecular wires as versatile modules for energy-level
 alignment of the metal-molecule-metal junction.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5796
_journal_page_last               5799
_journal_paper_doi               10.1039/c6cc01705c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C66 H56 N2 P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C67 H58 Cl2 N2 P4 Ru'
_chemical_formula_weight         1187.01
_chemical_name_common            Ru(dppe)2(CCPy)2
_chemical_name_systematic        Ru(dppe)2(CCPy)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-14 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                75.3940(10)
_cell_angle_beta                 77.7320(10)
_cell_angle_gamma                86.4440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5042(9)
_cell_length_b                   12.4115(11)
_cell_length_c                   22.3482(19)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.772
_cell_measurement_theta_min      2.375
_cell_volume                     2754.9(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13071
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.696
_exptl_absorpt_coefficient_mu    0.543
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       Redox-active
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/ehter'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0350
_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^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7991
_reflns_number_total             9739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01705c2.cif
_cod_data_source_block           Ru_pyridine_0m
_cod_depositor_comments          'Adding full bibliography for 7118863.cif.'
_cod_original_cell_volume        2755.0(4)
_cod_database_code               7118863
_shelxl_version_number           2013-2
_shelx_res_checksum              9777