Contrasting Copper-Dioxygen Chemistry Arising from Alike Tridentate Alkyltriamine Copper(I) Complexes
Hong-Chang Liang; Christiana Xin Zhang; Mark J. Henson; Roger D. Sommer; Karen R. Hatwell; Susan Kaderli; Andreas D. Zuberbühler; Arnold L. Rheingold; Edward I. Solomon; Kenneth D. Karlin; Journal of the American Chemical Society 124 (2002) 4170–4171; doi:10.1021/ja0125265

data_4114746
_publ_section_title
;
 Contrasting Copper-Dioxygen Chemistry Arising from Alike Tridentate
 Alkyltriamine Copper(I) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4170
_journal_page_last               4171
_journal_paper_doi               10.1021/ja0125265
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C34 H25 B Cu F20 N3'
_chemical_formula_weight         929.92
_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            16
_cell_length_a                   18.1702(10)
_cell_length_b                   23.3832(13)
_cell_length_c                   33.8378(18)
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.161
_cell_measurement_theta_min      2.396
_cell_volume                     14376.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            66337
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_type   'empirical from SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             7424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         16390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+34.7636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                10576
_reflns_number_total             16390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0125265_2.cif
_cod_data_source_block           kdk26
_cod_database_code               4114746