CO and O2 Binding to Pseudo-tetradentate Ligand-Copper(I) Complexes with a Variable N-Donor Moiety: Kinetic/Thermodynamic Investigation Reveals Ligand-Induced Changes in Reaction Mechanism
Heather R. Lucas; Gerald J. Meyer; Kenneth D. Karlin; Journal of the American Chemical Society 132 (2010) 12927–12940; doi:10.1021/ja104107q

data_4103052
_publ_section_title
;
 CO and O2 Binding to Pseudo-tetradentate Ligand-Copper(I) Complexes with
 a Variable N-Donor Moiety: Kinetic/Thermodynamic Investigation Reveals
 Ligand-Induced Changes in Reaction Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12927
_journal_page_last               12940
_journal_paper_doi               10.1021/ja104107q
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C29 H30 Cu N4 O, C24 B F20'
_chemical_formula_sum            'C53 H30 B Cu F20 N4 O'
_chemical_formula_weight         1193.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.426(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5778(8)
_cell_length_b                   16.6516(5)
_cell_length_c                   17.8893(7)
_cell_measurement_reflns_used    6644
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.82
_cell_volume                     4856.8(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         7842
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+7.1610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                4791
_reflns_number_total             7842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja104107q_si_003.cif
_cod_data_source_block           TBP-tmpa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103052