Flipping of the coordinated triazine moiety in Cu(i)-L2 and the small electronic factor, κel, for direct outer-sphere cross reactions: syntheses, crystal structures and redox behaviour of copper(ii)/(i)-L2 complexes (L = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine).
Yamada, Atsutoshi; Mabe, Takuya; Yamane, Ryohei; Noda, Kyoko; Wasada, Yuko; Inamo, Masahiko; Ishihara, Koji; Suzuki, Takayoshi; Takagi, Hideo D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13979–13990; doi:10.1039/c5dt01808k

data_7035505
_publ_section_title
;
 Flipping of the coordinated triazine moiety in Cu(i)-L2 and the small
 electronic factor, \kel, for direct outer-sphere cross reactions:
 syntheses, crystal structures and redox behaviour of copper(ii)/(i)-L2
 complexes (L = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine).
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13979
_journal_page_last               13990
_journal_paper_doi               10.1039/c5dt01808k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H28 Cu N8 1+, B F4 1-'
_chemical_formula_sum            'C40 H28 B Cu F4 N8'
_chemical_formula_weight         771.05
_chemical_name_systematic
'Bis(3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine)copper(I) tetrafluoroborate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
;
2015-05-14 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                68.615(4)
_cell_angle_beta                 68.335(4)
_cell_angle_gamma                75.403(4)
_cell_formula_units_Z            2
_cell_length_a                   10.912(3)
_cell_length_b                   12.707(3)
_cell_length_c                   14.428(3)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1715.2(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_molecular_graphics    'ORTEP3 for win'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16355
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0051(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4683
_reflns_number_total             7668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01808k3.cif
_cod_data_source_block           Cu1pdt
_cod_depositor_comments
'Adding full bibliography for 7035505--7035506.cif.'
_cod_database_code               7035505