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_4116050
_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            'C33 H49 Cl3 Cu2 N8 O18'
_chemical_formula_weight         1079.24
_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                 97.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.843(2)
_cell_length_b                   18.361(2)
_cell_length_c                   25.111(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      20.1
_cell_volume                     4495.8(12)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01469
_diffrn_orient_matrix_UB_12      0.04744
_diffrn_orient_matrix_UB_13      0.01950
_diffrn_orient_matrix_UB_21      0.04310
_diffrn_orient_matrix_UB_22      0.02049
_diffrn_orient_matrix_UB_23      -0.03058
_diffrn_orient_matrix_UB_31      -0.09189
_diffrn_orient_matrix_UB_32      0.01720
_diffrn_orient_matrix_UB_33      -0.01735
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.144
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8603
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         68.10
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.442
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2004.00
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.21(>2.0sigma(I))
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_obs          0.0838(>2.0sigma(I))
_refine_ls_shift/esd_max         2.0700
_refine_ls_shift/esd_mean        0.1120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00903|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1865
_refine_ls_wR_factor_obs         0.1321(>2.0sigma(I))
_reflns_number_observed          7792
_reflns_number_total             8059
_reflns_observed_criterion       >0.0sigma(I)
_cod_data_source_file            ja994050j_2.cif
_cod_data_source_block           '[Cu(Me4bdpi)(H2O)2](ClO4)3_4H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00903|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00903|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4495(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C33 H49 Cl3 Cu2 N8 O18 '
_cod_database_code               4116050