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_4307711
_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         'C19 H40 Cu F3 N3 O5 S '
_chemical_formula_sum            'C19 H40 Cu F3 N3 O5 S'
_chemical_formula_weight         543.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.29(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.183(6)
_cell_length_b                   12.297(6)
_cell_length_c                   20.33(5)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2519(6)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19564
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1148.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.74
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3116
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                3116
_reflns_number_total             5732
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic062206srom20061119_102659.cif
_cod_data_source_block           '__iBuCYOHOTf'
_cod_original_cell_volume        2519(7)
_cod_original_formula_sum        'C19 H40 Cu F3 N3 O5 S '
_cod_database_code               4307711