Copper/α-Ketocarboxylate Chemistry With Supporting Peralkylated Diamines: Reactivity of Copper(I) Complexes and Dicopper-Oxygen Intermediates
Aalo K. Gupta; William B. Tolman; Inorganic Chemistry 49 (2010) 3531–3539; doi:10.1021/ic100032n

data_4315217
_publ_contact_author_address
;Department of Chemistry and Center for Metals in Biocatalysis
University of Minnesota
207 Pleasant Street SE
Minneapolis, Minnesota 55455 (USA)
;
_publ_contact_author_email       tolman@umn.edu
_publ_contact_author_fax         '(+1) 612-624-7029'
_publ_contact_author_name        'Professor William B. Tolman'
_publ_contact_author_phone       '(+1) 612-625-4061'
_publ_section_title
;
 Copper/\a-Ketocarboxylate Chemistry With Supporting Peralkylated
 Diamines: Reactivity of Copper(I) Complexes and Dicopper-Oxygen
 Intermediates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3531
_journal_page_last               3539
_journal_paper_doi               10.1021/ic100032n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H33 Cu N2 O3'
_chemical_formula_sum            'C20 H33 Cu N2 O3'
_chemical_formula_weight         413.02
_chemical_name_common            07223
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7882(6)
_cell_length_b                   10.3914(6)
_cell_length_c                   10.3951(7)
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.69
_cell_volume                     1048.18(11)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10469
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.186(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                3394
_reflns_number_total             3708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100032n_si_003_3.cif
_cod_data_source_block           07223m
_cod_database_code               4315217