Generation and characterisation of the phenoxyl-radical containing Cu(II) complex [Cu(triaz)2]+ (triaz- = O,N chelating triazole-phenolate).
Butsch, Katharina; Klein, Axel; Nitsche, Sara; Stirnat, Kathrin; Hawkett, Jonathon R.; McInnes, Eric J. L.; Bauer, Matthias; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11464–11475; doi:10.1039/c2dt31369c

data_7030220
_publ_section_title
;
 Generation and characterisation of the phenoxyl-radical containing Cu(II)
 complex [Cu(triaz)2]+ (triaz- = O,N chelating triazole-phenolate).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11464
_journal_page_last               11475
_journal_paper_doi               10.1039/c2dt31369c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C40 H44 Cl2 Cu N6 O2'
_chemical_formula_sum            'C40 H44 Cl2 Cu N6 O2'
_chemical_formula_weight         775.26
_chemical_name_common
;
Bis((2,4-di-tertbutyl-6-chloro-2H-benzo(d) (1,2,3)triazol-
2yl)phenoxido) copper(ii)
;
_chemical_name_systematic
;
Bis{(2,4-di-tertbutyl-6-chloro-2H-benzo[d]
[1,2,3]triazol-2yl)phenoxido} copper(II)
;
_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
_cell_angle_alpha                85.54(2)
_cell_angle_beta                 82.776(19)
_cell_angle_gamma                80.878(18)
_cell_formula_units_Z            2
_cell_length_a                   11.2379(16)
_cell_length_b                   13.151(2)
_cell_length_c                   13.648(2)
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.1
_cell_measurement_theta_min      5.1
_cell_volume                     1972.3(5)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'w 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  0.1263
_diffrn_reflns_av_sigmaI/netI    0.2464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'green brown'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.682
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                2068
_reflns_number_total             6946
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31369c.txt
_cod_data_source_block           kbd54
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030220