Oxygenation Chemistry at a Mononuclear Copper(II) Hydroquinone System with O2
Kae Tabuchi; Hideki Sugimoto; Atsushi Kunishita; Nobutaka Fujieda; Shinobu Itoh; Inorganic Chemistry 49 (2010) 6820–6822; doi:10.1021/ic101037v

data_4316191
_publ_section_title
;
 Oxygenation Chemistry at a Mononuclear Copper(II) Hydroquinone System
 with O2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6820
_journal_page_last               6822
_journal_paper_doi               10.1021/ic101037v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C68 H64 Cl2 Cu2 N6 O14 '
_chemical_formula_sum            'C68 H64 Cl2 Cu2 N6 O14'
_chemical_formula_weight         1387.28
_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                 102.854(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.747(5)
_cell_length_b                   13.428(5)
_cell_length_c                   18.511(8)
_cell_measurement_reflns_used    8063
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3089(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      113.1
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22743
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     450
_refine_ls_number_reflns         4720
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0004Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                4690
_reflns_number_total             7086
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101037v_si_003_2.cif
_cod_data_source_block           '__CuL1H'
_cod_original_formula_sum        'C68 H64 Cl2 Cu2 N6 O14 '
_cod_database_code               4316191