Heterobimetallic Cu–dppf (dppf = 1,1′-Bis(diphenylphosphino)ferrocene) Complexes with “Click” Derived Ligands: A Combined Structural, Electrochemical, Spectroelectrochemical, and Theoretical Study
Schweinfurth, David; Büttner, Nadin; Hohloch, Stephan; Deibel, Naina; Klein, Johannes; Sarkar, Biprajit; Organometallics 32 (2013) 5834–; doi:10.1021/om400429f

data_4081516
_publ_section_title
;
 Heterobimetallic Cu--dppf (dppf =
 1,1&#x2032;-Bis(diphenylphosphino)ferrocene) Complexes with
 &#x201C;Click&#x201D; Derived Ligands: A Combined Structural,
 Electrochemical, Spectroelectrochemical, and Theoretical Study
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5834
_journal_paper_doi               10.1021/om400429f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C18 H16 N6 S2'
_chemical_formula_weight         380.49
_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                 93.830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9494(17)
_cell_length_b                   13.228(6)
_cell_length_c                   16.541(7)
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     862.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10801
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.4809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2192
_reflns_number_total             2533
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400429f_si_002.cif
_cod_data_source_block           nb1
_cod_original_cell_volume        862.2(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081516