Synthesis and Characterization of Imidazolate-Bridged Dinuclear Complexes as Active Site Models of Cu,Zn-SOD
Hideki Ohtsu; Yuichi Shimazaki; Akira Odani; Osamu Yamauchi; Wasuke Mori; Shinobu Itoh; Shunichi Fukuzumi; Journal of the American Chemical Society 122 (2000) 5733–5741; doi:10.1021/ja994050j

data_4116051
_publ_section_title
;
 Synthesis and Characterization of Imidazolate-Bridged Dinuclear Complexes
 as Active Site Models of Cu,Zn-SOD
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5733
_journal_page_last               5741
_journal_paper_doi               10.1021/ja994050j
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C21 H25 Cl2 Cu N7 O8'
_chemical_formula_weight         637.92
_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                 90.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.861(5)
_cell_length_b                   10.784(5)
_cell_length_c                   35.597(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.9
_cell_volume                     5705(3)
_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    SIR88
_diffrn_measured_fraction_theta_full 0.7676
_diffrn_measured_fraction_theta_max 0.7676
_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  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7925
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_standards_decay_%        0.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.77
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     704
_refine_ls_number_reflns         2857
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.2925
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00616|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2857
_reflns_number_total             7786
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja994050j_3.cif
_cod_data_source_block           '[Cu(MeIm(Py)2)(CH3CN)](ClO4)2_CH3CN'
_cod_original_cell_volume        5704(3)
_cod_original_formula_sum        'C21 H25 Cl2 Cu N7 O8 '
_cod_database_code               4116051