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_7008336
_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+, (BF4)2-, (C H2 Cl2)2'
_chemical_formula_sum            'C50 H52 B2 Cl4 F14 N6 Zn'
_chemical_formula_weight         1231.77
_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                 109.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.173(3)
_cell_length_b                   10.024(3)
_cell_length_c                   19.624(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     2631.6(12)
_computing_cell_refinement
;
B. A. Frenz, SDP-Structure Determination Package, Version 3.0,
Enraf-Nonius, Delft (1985)
;
_computing_data_collection       'CAD-4 Enraf-Nonius'
_computing_data_reduction
;
B. A. Frenz, SDP-Structure Determination Package, Version 3.0,
Enraf-Nonius, Delft (1985)
;
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CAD-4 Enraf-Nonius'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.1936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3267
_diffrn_reflns_theta_full        21.51
_diffrn_reflns_theta_max         21.51
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0730
_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^)+(0.0257P)^2^+0.6247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                1400
_reflns_number_total             3015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501705j.txt
_cod_data_source_block           wn59
_cod_original_cell_volume        2631.6(10)
_cod_database_code               7008336