A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique tetra(pyrazolate)-bridged tricopper(ii) core: solution equilibrium, structure and catecholase activity.
Szorcsik, Attila; Matyuska, Ferenc; Bényei, Attila; Nagy, Nóra V; Szilágyi, Róbert K; Gajda, Tamás; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14998–15012; doi:10.1039/c6dt01228k

data_7040255
_publ_section_title
;
 A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique
 tetra(pyrazolate)-bridged tricopper(ii) core: solution equilibrium,
 structure and catecholase activity.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14998
_journal_page_last               15012
_journal_paper_doi               10.1039/c6dt01228k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H50 Cu3 N18, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C36 H54 Cl2 Cu3 N18 O10'
_chemical_formula_weight         1160.49
_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   mixed
_audit_creation_date             2015-06-14T11:52:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.060(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.174(5)
_cell_length_b                   28.762(5)
_cell_length_c                   13.484(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      4.1
_cell_volume                     4934(3)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1992)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1992)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Enraf Nonius MACH3 and Agilent SuperNova'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8934
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_min         2.833
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 91
_diffrn_standards_interval_time  117
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0114(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.82
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1611P)^2^+2.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                8625
_reflns_number_total             8934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01228k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7040255.cif.'
_cod_database_code               7040255
_publcif_datablock.id            {2ff67e8c-5e88-4054-b017-9e943657dfd4}