Control of structure, stability and catechol oxidase activity of copper(II) complexes by the denticity of tripodal platforms
Matyuska, Ferenc; Nagy, Nora V.; Benyei, Attila; Gajda, Tamás; New J. Chem. 41 (2017) 11647–11660; doi:10.1039/C7NJ02013A

data_7056540
_publ_section_title
;
 Control of structure, stability and catechol oxidase activity of
 copper(II) complexes by the denticity of tripodal platforms
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11647
_journal_page_last               11660
_journal_paper_doi               10.1039/C7NJ02013A
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C18 H33 N10), 6(Cl), 4(H2 O)'
_chemical_formula_sum            'C36 H74 Cl6 N20 O4'
_chemical_formula_weight         1063.85
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2017-05-04T12:12:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.125(2)
_cell_length_b                   18.125(2)
_cell_length_c                   18.125(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.49
_cell_measurement_theta_min      6.54
_cell_volume                     5954.3(14)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1994)'
_computing_data_collection       'MACH3/PC(Enraf Nonius,1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3204
_diffrn_reflns_point_group_measured_fraction_full 0.535
_diffrn_reflns_point_group_measured_fraction_max 0.535
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.268
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -38
_diffrn_standards_interval_count 352
_diffrn_standards_interval_time  126
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.5263
_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   2
Theta correction was applied.
Averaged transmission function was used.
Fourier smoothing - Window value   5
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.08
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because
 only 3 suitable Friedel pairs available.
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         977
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.491
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1529P)^2^+3.5605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                803
_reflns_number_total             977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02013a2.cif
_cod_data_source_block           trenpyz
_cod_original_cell_volume        5954(2)
_cod_database_code               7056540
_publcif_datablock.id            {91d76ad0-7f01-4f26-8b27-483cf088f7da}