Bis(triazacyclohexane) sandwich complexes of (Cu(I))(2), Cu(II) and Zn(II): complexes with cuprophilic attraction between two cationic copper(I) leading to unusual reactivity with dioxygen.
Köhn, Randolf D; Pan, Zhida; Haufe, Matthias; Kociok-Köhn, Gabriele; Dalton transactions (Cambridge, England : 2003)  (2005) 2793–2797; doi:10.1039/b501705j

data_7008333
_publ_section_title
;
 Bis(triazacyclohexane) sandwich complexes of (Cu(I))(2), Cu(II) and
 Zn(II): complexes with cuprophilic attraction between two cationic
 copper(I) leading to unusual reactivity with dioxygen.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2793
_journal_page_last               2797
_journal_paper_doi               10.1039/b501705j
_journal_year                    2005
_chemical_formula_moiety         '(C48 H48 N6 F6 Cu)2+, (B F4)2 -, (C H2 Cl2)2'
_chemical_formula_sum            'C50 H52 B2 Cl4 Cu F14 N6'
_chemical_formula_weight         1229.94
_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                 108.89(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2040(8)
_cell_length_b                   9.9860(7)
_cell_length_c                   19.6390(15)
_cell_measurement_reflns_used    27556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.91
_cell_volume                     2635.6(7)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '271 1.3 degree images'
_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  0.3336
_diffrn_reflns_av_sigmaI/netI    0.1925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26516
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.025
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2319
_refine_ls_R_factor_gt           0.0960
_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^)+(0.1331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                1691
_reflns_number_total             4160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501705j.txt
_cod_data_source_block           pan10
_cod_original_cell_volume        2635.6(3)
_cod_database_code               7008333