Mechanistic, Structural, and Spectroscopic Studies on the Catecholase Activity of a Dinuclear Copper Complex by Dioxygen
Enrico Monzani; Giuseppe Battaini; Angelo Perotti; Luigi Casella; Michele Gullotti; Laura Santagostini; Giorgio Nardin; Lucio Randaccio; Silvano Geremia; Piero Zanello; Giuliana Opromolla; Inorganic Chemistry 38 (1999) 5359–5369; doi:10.1021/ic990397b

data_4322391
_publ_section_title
;
 Mechanistic, Structural, and Spectroscopic Studies on the Catecholase
 Activity of a Dinuclear Copper Complex by Dioxygen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5359
_journal_page_last               5369
_journal_paper_doi               10.1021/ic990397b
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural
'[Cu2(EBA)(OH)2][PF6]2 EBA = diaminotetrabenzimidazole'
_chemical_formula_sum            'C42 H50 Cu2 F12 N10 O2 P2'
_chemical_formula_weight         1143.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   22.458(2)
_cell_length_b                   10.7280(10)
_cell_length_c                   19.843(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4780.8(8)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2695
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.052
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             2336
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0355(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_obs          0.0893
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+5.4873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2295
_refine_ls_wR_factor_obs         0.2252
_reflns_number_observed          2509
_reflns_number_total             2695
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990397b.cif
_cod_data_source_block           cu_new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+5.4873P] 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^)+(0.1860P)^2^+5.4873P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322391