In vitro and in vivo activity of a new unsymmetrical dinuclear copper complex containing a derivative ligand of 1,4,7-triazacyclononane: catalytic promiscuity of [Cu2(L)Cl3].
de Almeida, Vicente R.; Xavier, Fernando R.; Osório, Renata E H M B; Bessa, Luiza M.; Schilling, Eduardo L.; Costa, Thiago G.; Bortolotto, Tiago; Cavalett, Angélica; Castro, Frederico A. V.; Vilhena, Felipe; Alves, Odivaldo C.; Terenzi, Hernán; Eleutherio, Elis C. A.; Pereira, Marcos D.; Haase, Wolfgang; Tomkowicz, Zbigniew; Szpoganicz, Bruno; Bortoluzzi, Adailton J.; Neves, Ademir; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7059–7073; doi:10.1039/c3dt33046j

data_7022800
_publ_section_title
;
 In vitro and in vivo activity of a new unsymmetrical dinuclear copper
 complex containing a derivative ligand of 1,4,7-triazacyclononane:
 catalytic promiscuity of [Cu2(L)Cl3].
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7059
_journal_page_last               7073
_journal_paper_doi               10.1039/c3dt33046j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H34 Cl3 Cu2 N3 O2'
_chemical_formula_sum            'C21 H34 Cl3 Cu2 N3 O2'
_chemical_formula_weight         593.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.323(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1157(8)
_cell_length_b                   16.0029(10)
_cell_length_c                   12.0041(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      8.36
_cell_volume                     2512.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4274
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black-brownish
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.5406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3127
_reflns_number_total             3406
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt33046j.txt
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7022800