Nuclease and anti-proliferative activities of copper(II) complexes of N3O tripodal ligands involving a sterically hindered phenolate.
Berthet, Nathalie; Martel-Frachet, Véronique; Michel, Fabien; Philouze, Christian; Hamman, Sylvain; Ronot, Xavier; Thomas, Fabrice; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8468–8483; doi:10.1039/c3dt32659d

data_7022652
_publ_section_title
;
 Nuclease and anti-proliferative activities of copper(II) complexes of N3O
 tripodal ligands involving a sterically hindered phenolate.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8468
_journal_page_last               8483
_journal_paper_doi               10.1039/c3dt32659d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C27 H34 Cu N4 O2, 2(Cl O4)'
_chemical_formula_sum            'C27 H34 Cl2 Cu N4 O10'
_chemical_formula_weight         709.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-10
_audit_creation_method
;
Olex2 1.1
(compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_cell_angle_alpha                83.90(3)
_cell_angle_beta                 78.29(3)
_cell_angle_gamma                83.83(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7918(18)
_cell_length_b                   9.3634(19)
_cell_length_c                   19.591(4)
_cell_measurement_temperature    293
_cell_volume                     1564.1(6)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47781
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.761709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0881 before and 0.0339 after correction.
The Ratio of minimum to maximum transmission is 0.7617.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.1223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                7148
_reflns_number_total             9782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32659d.txt
_cod_data_source_block           sad
_cod_original_cell_volume        1564.2(5)
_cod_database_code               7022652