Model Complexes for the Active Form of Galactose Oxidase. Physicochemical Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
Shinobu Itoh; Masayasu Taki; Hideyuki Kumei; Shigehisa Takayama; Shigenori Nagatomo; Teizo Kitagawa; Norio Sakurada; Ryuichi Arakawa; Shunichi Fukuzumi; Inorganic Chemistry 39 (2000) 3708–3711; doi:10.1021/ic9910211

data_4321236
_publ_section_title
;
 Model Complexes for the Active Form of Galactose Oxidase. Physicochemical
 Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3708
_journal_page_last               3711
_journal_paper_doi               10.1021/ic9910211
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C52 H64 F12 N6 O2 P2 S2 Zn2'
_chemical_formula_weight         1289.93
_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
_cell_angle_beta                 102.74(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.642(9)
_cell_length_b                   19.22(1)
_cell_length_c                   24.47(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      13.6
_cell_volume                     5799(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    MITHRIL90
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14439
_diffrn_standards_decay_%        0.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     704
_refine_ls_number_reflns         5165
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          3.4490
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00065|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                5165
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9910211_2.cif
_cod_data_source_block           1997.5.29_taki
_cod_original_cell_volume        5800(5)
_cod_original_formula_sum        'C52 H64 F12 N6 O2 P2 S2 Zn2 '
_cod_database_code               4321236