A novel imidazolate-bridged copper–zinc heterodinuclear complex as a Cu, Zn–SOD active site model
Ohtsu, Hideki; Shimazaki, Yuichi; Odani, Akira; Yamauchi, Osamu; Yamauchi, Osamu; Chemical Communications  (1999) 2393–; doi:10.1039/a906226b

data_7110674
_publ_section_title
;
 A novel imidazolate-bridged copper--zinc heterodinuclear complex as a Cu,
 Zn--SOD active site model
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2393
_journal_paper_doi               10.1039/a906226b
_journal_year                    1999
_chemical_formula_sum            'C37 H41 Cl3 Cu N12 O12 Zn'
_chemical_formula_weight         1081.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.002(7)
_cell_angle_beta                 106.920(7)
_cell_angle_gamma                89.069(7)
_cell_formula_units_Z            2
_cell_length_a                   14.447(1)
_cell_length_b                   14.561(1)
_cell_length_c                   12.214(1)
_cell_measurement_reflns_used    4
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      22.3
_cell_volume                     2330.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06039
_diffrn_orient_matrix_UB_12      -0.04108
_diffrn_orient_matrix_UB_13      -0.01645
_diffrn_orient_matrix_UB_21      0.02354
_diffrn_orient_matrix_UB_22      -0.00470
_diffrn_orient_matrix_UB_23      0.08346
_diffrn_orient_matrix_UB_31      -0.03268
_diffrn_orient_matrix_UB_32      0.05949
_diffrn_orient_matrix_UB_33      0.03020
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5067
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         55.08
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        -24.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.377
_refine_ls_goodness_of_fit_obs   1.470
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     596
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_obs          0.0762
_refine_ls_shift/esd_max         1.1100
_refine_ls_shift/esd_mean        0.0610
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00422|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1266
_refine_ls_wR_factor_obs         0.1110
_reflns_number_observed          3435
_reflns_number_total             4821
_reflns_observed_criterion       >0.0sigma(I)
_cod_data_source_file            906226bsup1.cif
_cod_data_source_block           '[CuZn(bdpi)(CH3CN)2](ClO4)3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00422|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) + 0.00422|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2330.3(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C37 H41 Cl3 Cu N12 O12 Zn '
_cod_database_code               7110674