Tp*Cu(i)-CN-SiL2-NC-Cu(i)Tp* - a hexacoordinate Si-complex as connector for redox active metals via π-conjugated ligands.
Kämpfe, Alexander; Brendler, Erica; Kroke, Edwin; Wagler, Jörg; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4744–4750; doi:10.1039/c4dt03903c

data_7033858
_publ_section_title
;
 Tp*Cu(i)-CN-SiL2-NC-Cu(i)Tp* - a hexacoordinate Si-complex as connector
 for redox active metals via \p-conjugated ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4744
_journal_page_last               4750
_journal_paper_doi               10.1039/c4dt03903c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C62 H76 B2 Cu2 N16 O2 Si, 2(C10 H10 Fe)'
_chemical_formula_sum            'C82 H96 B2 Cu2 Fe2 N16 O2 Si'
_chemical_formula_weight         1626.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.762(5)
_cell_angle_beta                 96.679(5)
_cell_angle_gamma                90.083(5)
_cell_formula_units_Z            1
_cell_length_a                   10.2646(6)
_cell_length_b                   11.0643(7)
_cell_length_c                   18.1798(11)
_cell_measurement_reflns_used    20074
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.41
_cell_volume                     2026.4(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21541
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0479P)^2^+0.8028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6726
_reflns_number_total             8836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03903c2.cif
_cod_data_source_block           ak280fe01
_cod_depositor_comments
'Adding full bibliography for 7033856--7033861.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033858