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_4316190
_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         'C31 H27 Cl2 Cu N3 O10 '
_chemical_formula_sum            'C31 H27 Cl2 Cu N3 O10'
_chemical_formula_weight         736.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.990(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   25.532(9)
_cell_length_b                   10.417(4)
_cell_length_c                   23.355(9)
_cell_measurement_reflns_used    7879
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6178(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.133
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22492
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3016.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7052
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                3602
_reflns_number_total             7017
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101037v_si_003_1.cif
_cod_data_source_block           '__CuL4H'
_cod_original_formula_sum        'C31 H27 Cl2 Cu N3 O10 '
_cod_database_code               4316190