Syntheses, Characterization, and Dioxygen Reactivities of Cu(I) Complexes with cis,cis-1,3,5-Triaminocyclohexane Derivatives: A Cu(III)2O2Intermediate Exhibiting Higher C‒H Activation
Kajita, Yuji; Arii, Hidekazu; Saito, Takahiro; Saito, Yamato; Nagatomo, Shigenori; Kitagawa, Teizo; Funahashi, Yasuhiro; Ozawa, Tomohiro; Masuda, Hideki; Inorganic Chemistry 46 (2007) 3322–3335; doi:10.1021/ic062206s

data_4307713
_publ_section_title
;
 Syntheses, Characterization, and Dioxygen Reactivities of Cu(I)
 Complexes with cis,cis-1,3,5-Triaminocyclohexane Derivatives:
 A Cu(III)2O2Intermediate Exhibiting Higher C--H Activation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3322
_journal_page_last               3335
_journal_paper_doi               10.1021/ic062206s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C12 H22 Cu F6 N3 O Sb '
_chemical_formula_sum            'C12 H22 Cu F6 N3 O Sb'
_chemical_formula_weight         523.61
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.5340(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.0475(11)
_cell_length_b                   18.228(2)
_cell_length_c                   11.7273(14)
_cell_measurement_reflns_used    7003
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1901.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20799
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1028.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.30
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2887
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0028Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                2887
_reflns_number_total             4328
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic062206srom20061119_102735.cif
_cod_data_source_block           '__EtCYSbF6dec'
_cod_original_cell_volume        1901.5(4)
_cod_original_formula_sum        'C12 H22 Cu F6 N3 O Sb '
_cod_database_code               4307713