Kinetic and Mechanistic Aspects of Atom Transfer Radical Addition (ATRA) Catalyzed by Copper Complexes with Tris(2-pyridylmethyl)amine
William T. Eckenhoff; Ashley B. Biernesser; Tomislav Pintauer; Inorganic Chemistry 51 (2012) 11917–11929; doi:10.1021/ic3018198

data_4330938
_publ_section_title
;
 Kinetic and Mechanistic Aspects of Atom Transfer Radical Addition (ATRA)
 Catalyzed by Copper Complexes with Tris(2-pyridylmethyl)amine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11917
_journal_page_last               11929
_journal_paper_doi               10.1021/ic3018198
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H33 Cu N5, Cl O4'
_chemical_formula_sum            'C26 H33 Cl Cu N5 O4'
_chemical_formula_weight         578.56
_chemical_name_common            '[Cu(TDAPA)CH3CN][ClO4]'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.2806(3)
_cell_length_b                   17.6277(3)
_cell_length_c                   23.2185(4)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.8326
_cell_measurement_theta_min      2.034
_cell_volume                     5844.89(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and \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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            101504
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         10290
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            rhomboid
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       yellow
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         4.121
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1649P)^2^+10.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                7952
_reflns_number_total             10290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3018198_si_002_1.cif
_cod_data_source_block           '[Cu(TDAPA)CH3CN][ClO4]'
_cod_database_code               4330938