Reactions of Copper(II)-Phenol Systems with O2: Models for TPQ Biosynthesis in Copper Amine Oxidases
Kae Tabuchi; Mehmed Z. Ertem; Hideki Sugimoto; Atsushi Kunishita; Tetsuro Tano; Nobutaka Fujieda; Christopher J. Cramer; Shinobu Itoh; Inorganic Chemistry 50 (2011) 1633–1647; doi:10.1021/ic101832c

data_4324497
_publ_section_title
;
 Reactions of Copper(II)-Phenol Systems with O2: Models for TPQ
 Biosynthesis in Copper Amine Oxidases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1633
_journal_page_last               1647
_journal_paper_doi               10.1021/ic101832c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C33 H30 Cl2 Cu N4 O9 '
_chemical_formula_sum            'C33 H30 Cl2 Cu N4 O9'
_chemical_formula_weight         761.07
_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                 99.6154(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   23.3974(11)
_cell_length_b                   16.2969(7)
_cell_length_c                   17.6996(9)
_cell_measurement_reflns_used    16715
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     6654.1(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31950
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             3128.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7572
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1450P)^2^+11.0940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2443
_reflns_number_gt                4309
_reflns_number_total             7572
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101832c_si_002_1.cif
_cod_data_source_block           '_CuLpH'
_cod_original_formula_sum        'C33 H30 Cl2 Cu N4 O9 '
_cod_database_code               4324497