Structural and Functional Models for the Dinuclear Copper Active Site in Catechol Oxidases: Syntheses, X-ray Crystal Structures, Magnetic and Spectral Properties, and X-ray Absorption Spectroscopic Studies in Solid State and in Solution
Frank Zippel; Friedhelm Ahlers; Rüdiger Werner; Wolfgang Haase; Hans-Friedrich Nolting; Bernt Krebs; Inorganic Chemistry 35 (1996) 3409–3419; doi:10.1021/ic9513604

data_4323827
_publ_contact_author
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        Bernt Krebs
        Anorganisch-Chemisches Institut
        Westf\"alische Wilhelms-Universit\"at
        Wilhelm Klemm Str. 8
        48149 M\"unster
        Bundesrepublik Deutschland
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_publ_contact_author_email       KREBS@VNWZ01.UNI-MUENSTER.DE
_publ_contact_author_fax         '049 251 83-8366'
_publ_contact_author_phone       '049 251 83-3131'
_publ_section_title
;
 Structural and Functional Models for the Dinuclear Copper Active Site in
 Catechol Oxidases: Syntheses, X-ray Crystal Structures, Magnetic and
 Spectral Properties, and X-ray Absorption Spectroscopic Studies in Solid
 State and in Solution
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3409
_journal_page_last               3419
_journal_paper_doi               10.1021/ic9513604
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C41 H50 Cl2 Cu2 N8 O13'
_chemical_formula_weight         1060.87
_chemical_name_common            '[Cu2bbpen2](ClO4)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.478(9)
_cell_length_b                   18.795(8)
_cell_length_c                   13.888(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4562(4)
_computing_cell_refinement       'Siemens P3/V, Rel. 4.21'
_computing_data_collection       'Siemens P3/V, Rel. 4.21'
_computing_data_reduction        'SHELXTL PLUS, XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-93 (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1578
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2445
_diffrn_reflns_theta_max         21.09
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needles
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.807
_refine_ls_goodness_of_fit_obs   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_restrained_S_obs      1.178
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_obs          0.0651
_refine_ls_shift/esd_max         0.064
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1814
_refine_ls_wR_factor_obs         0.1472
_reflns_number_observed          996
_reflns_number_total             2445
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9513604_2.cif
_cod_data_source_block           clint
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4562.2(36)
_cod_database_code               4323827