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_4323826
_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            'C36 H38 Cl2 Cu2 N8 O12'
_chemical_formula_weight         972.72
_chemical_name_common            '[Cu2bbp2](ClO4)2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.59(4)
_cell_angle_beta                 99.02(4)
_cell_angle_gamma                98.90(4)
_cell_formula_units_Z            1
_cell_length_a                   7.702(3)
_cell_length_b                   10.973(6)
_cell_length_c                   12.396(6)
_cell_measurement_temperature    150(2)
_cell_volume                     998.7(9)
_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      293(2)
_diffrn_measurement_device       'Syntex P2/1'
_diffrn_measurement_method       2-theta-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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4577
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.3107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0876
_refine_ls_wR_factor_obs         0.0855
_reflns_number_observed          3514
_reflns_number_total             4372
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9513604_1.cif
_cod_data_source_block           b61
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.3107P] 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^)+(0.0442P)^2^+0.3107P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        998.7(8)
_cod_database_code               4323826