Heteroleptic Cu(I) Bis-diimine Complexes of 6,6'-Dimesityl-2,2'-bipyridine: A Structural, Theoretical and Spectroscopic Study
Michael G. Fraser; Holly van der Salm; Scott A. Cameron; Allan G. Blackman; Keith C. Gordon; Inorganic Chemistry 52 (2013) 2980–2992; doi:10.1021/ic302393p

data_4334125
_publ_section_title
;
 Heteroleptic Cu(I) Bis-diimine Complexes of
 6,6'-Dimesityl-2,2'-bipyridine: A Structural, Theoretical and
 Spectroscopic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2980
_journal_page_last               2992
_journal_paper_doi               10.1021/ic302393p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C60 H50 B Cu F4 N4'
_chemical_formula_weight         977.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.404(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1119(8)
_cell_length_b                   17.2018(12)
_cell_length_c                   30.944(2)
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.25
_cell_volume                     4819.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            60779
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       Block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+1.7913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                7576
_reflns_number_total             9911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302393p_si_003_7.cif
_cod_data_source_block           PhDBQ
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4334125