Dinuclear Quinonoid-Bridged d8Metal Complexes with Redox-Active Azobenzene Stoppers: Electrochemical Properties and Electrochromic Behavior
Deibel, Naina; Sommer, Michael G.; Hohloch, Stephan; Schwann, Johannes; Schweinfurth, David; Ehret, Fabian; Sarkar, Biprajit; Organometallics 33 (2014) 4756–; doi:10.1021/om500035c

data_4083091
_publ_section_title
;
 Dinuclear Quinonoid-Bridged d8Metal Complexes with Redox-Active
 Azobenzene Stoppers: Electrochemical Properties and Electrochromic
 Behavior
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4756
_journal_paper_doi               10.1021/om500035c
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C62 H74 N6 O4 Pd2'
_chemical_formula_weight         1180.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.374(3)
_cell_length_b                   17.520(4)
_cell_length_c                   13.629(3)
_cell_measurement_reflns_used    5777
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      4.59
_cell_volume                     2836.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21228
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+1.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                5777
_reflns_number_total             7618
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500035c_si_002.cif
_cod_data_source_block           sarc86
_cod_original_cell_volume        2837.0(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4083091