Electronic Structure of a Cu(II)-Alkoxide Complex Modeling Intermediates in Copper-Catalyzed Alcohol Oxidations.
Hayes, Ellen C.; Porter, Thomas R.; Barrows, Charles J.; Kaminsky, Werner; Mayer, James M.; Stoll, Stefan; Journal of the American Chemical Society 138 (2016) 4132–; doi:10.1021/jacs.5b13088

data_4124948
_publ_section_title
;
 Electronic Structure of a Cu(II)-Alkoxide Complex Modeling Intermediates
 in Copper-Catalyzed Alcohol Oxidations.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4132
_journal_paper_doi               10.1021/jacs.5b13088
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C22 H34 B F3 N6 O3 S Zn, C5 H12'
_chemical_formula_sum            'C27 H46 B F3 N6 O3 S Zn'
_chemical_formula_weight         667.94
_chemical_name_common            trp011414
_chemical_name_systematic
;
 trp011414
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4203(10)
_cell_length_b                   20.5076(19)
_cell_length_c                   15.4032(15)
_cell_measurement_reflns_used    314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3290.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1165
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            93541
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         1.104
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5986
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_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+15.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                4451
_reflns_number_total             5986
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b13088_si_002.cif
_cod_data_source_block           trp011414_0ma
_cod_depositor_comments          'Adding full bibliography for 4124948.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4124948