'Click' cycloaddition catalysts: copper(I) and copper(II) tris(triazolylmethyl)amine complexes.
Donnelly, Paul S; Zanatta, Shannon D; Zammit, Steven C; White, Jonathan M; Williams, Spencer J; Chemical communications (Cambridge, England)  (2008) 2459–2461; doi:10.1039/b719724a

data_7103135
_publ_section_title
;
 'Click' cycloaddition catalysts: copper(I) and copper(II)
 tris(triazolylmethyl)amine complexes.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2459
_journal_page_last               2461
_journal_paper_doi               10.1039/b719724a
_journal_year                    2008
_chemical_formula_sum            'C10 H8 Cl0.5 Cu0.33 N3.33'
_chemical_formula_weight         213.77
_chemical_name_common            'Cu(ii) complex with TBTA'
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   17.6375(2)
_cell_length_b                   17.6375(2)
_cell_length_c                   17.6375(2)
_cell_measurement_reflns_used    1080
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.1262
_cell_measurement_theta_min      3.5486
_cell_volume                     5486.70(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8136
_diffrn_reflns_theta_full        64.87
_diffrn_reflns_theta_max         64.87
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.3260
_reflns_number_gt                575
_reflns_number_total             1524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719724a.txt
_cod_data_source_block           pdsw
_cod_original_sg_symbol_H-M      'I 21/a -3'
_cod_original_formula_sum        'C10 H8 Cl0.50 Cu0.33 N3.33'
_cod_database_code               7103135