Copper(I) and Copper(II) Complexes Possessing Cross-Linked Imidazole-Phenol Ligands: Structures and Dioxygen Reactivity
Kaliappan Kamaraj; Eunsuk Kim; Benedikt Galliker; Lev N. Zakharov; Arnold L. Rheingold; Andreas D. Zuberbühler; Kenneth D. Karlin; Journal of the American Chemical Society 125 (2003) 6028–6029; doi:10.1021/ja034263f

data_4113757
_publ_section_title
;
 Copper(I) and Copper(II) Complexes Possessing Cross-Linked
 Imidazole-Phenol Ligands: Structures and Dioxygen Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6028
_journal_page_last               6029
_journal_paper_doi               10.1021/ja034263f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C130 H124 B2 Cu2 F40 N10 O2'
_chemical_formula_weight         2836.00
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.2150(10)
_cell_angle_beta                 87.1830(10)
_cell_angle_gamma                77.6100(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0283(10)
_cell_length_b                   17.9861(11)
_cell_length_c                   21.9398(13)
_cell_measurement_reflns_used    7717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.30
_cell_volume                     5973.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36638
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2836.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1495
_refine_ls_number_reflns         25743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+5.9095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                18298
_reflns_number_total             25743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034263fsi20030121_022246.cif
_cod_data_source_block           kdk74
_cod_database_code               4113757