Nuclease Activity via Self-Activation and Anticancer Activity of a Mononuclear Copper(II) Complex: Novel Role of the Tertiary Butyl Group in the Ligand Frame
Kaushik Ghosh; Pramod Kumar; Varun Mohan; Udai P. Singh; Sahba Kasiri; Subhrangsu S. Mandal; Inorganic Chemistry 51 (2012) 3343–3345; doi:10.1021/ic2016676

data_4328616
_publ_section_title
;
 Nuclease Activity via Self-Activation and Anticancer Activity of a
 Mononuclear Copper(II) Complex: Novel Role of the Tertiary Butyl Group in
 the Ligand Frame
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3343
_journal_page_last               3345
_journal_paper_doi               10.1021/ic2016676
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H30 Cl Cu N3 O, 0.5(C2 O), O'
_chemical_formula_sum            'C27 H30 Cl Cu N3 O2.5'
_chemical_formula_weight         535.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                78.059(2)
_cell_angle_beta                 81.330(2)
_cell_angle_gamma                74.426(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4587(4)
_cell_length_b                   12.3461(6)
_cell_length_c                   13.1831(6)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.98
_cell_volume                     1290.86(11)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6479
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             558.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         30646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                25461
_reflns_number_total             6479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016676_si_004.cif
_cod_data_source_block           ups1096k
_cod_depositor_comments
;

2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H60 Cl2 Cu2 N6 O5'
_cod_original_formula_weight         1071.08
_cod_original_formula_moiety         'C52 H60 Cl2 Cu2 N6 O2, C2 O, 2(O)'
_cod_original_formula_units_Z            1
_cod_database_code               4328616