Mechanistic insight on the catecholase activity of dinuclear copper complexes with distant metal centers.
Mendoza-Quijano, María Rosa; Ferrer-Sueta, Gerardo; Flores-Álamo, Marcos; Aliaga-Alcalde, Núria; Gómez-Vidales, Virginia; Ugalde-Saldívar, Víctor M; Gasque, Laura; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4985–4997; doi:10.1039/c2dt12155g

data_7018577
_publ_section_title
;
 Mechanistic insight on the catecholase activity of dinuclear copper
 complexes with distant metal centers.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4985
_journal_page_last               4997
_journal_paper_doi               10.1039/c2dt12155g
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H40 Cl2 Cu2 N8 O12, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C26 H44 Cl4 Cu2 N8 O22'
_chemical_formula_weight         1089.57
_chemical_name_systematic
;

\m-[2,8-dimethyl-5,11-bis(pyridin-2-ylethyl)-1,4,5,6,7,10,11,12-

octahydroimidazo[4,5-h]imidazo[4,5-c]-[1,6]-diazecine] bis

[diacuacopper(II)] perchlorate dihydrate

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-12-06T16:15:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5610(5)
_cell_length_b                   14.9935(7)
_cell_length_c                   13.4829(6)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.9752
_cell_measurement_theta_min      4.2652
_cell_measurement_wavelength     0.71073
_cell_volume                     2093.73(17)
_computing_cell_refinement
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

(compiled Jan 5 2010,16:28:46)

;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

(compiled Jan 5 2010,16:28:46)

;
_computing_data_reduction
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

(compiled Jan 5 2010,16:28:46)

;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0586915
_diffrn_orient_matrix_UB_12      -0.0808807
_diffrn_orient_matrix_UB_13      -0.0451191
_diffrn_orient_matrix_UB_21      -0.108235
_diffrn_orient_matrix_UB_22      0.0048283
_diffrn_orient_matrix_UB_23      -0.0947478
_diffrn_orient_matrix_UB_31      0.0835236
_diffrn_orient_matrix_UB_32      0.063221
_diffrn_orient_matrix_UB_33      -0.0504963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7795
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    4.426
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

(compiled Jan 5 2010,16:28:46)

Analytical numeric absorption correction using a multifaceted crystal

model based on expressions derived by R.C. Clark &
J.S.

(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.07
_refine_ls_extinction_coef       0.0023(2)
_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_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+2.4434P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3273
_reflns_number_total             3797
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt12155g.txt
_cod_data_source_block           cu2diep3
_cod_database_code               7018577