Induction of Cell Death by Ternary Copper(II) Complexes of l-Tyrosine and Diimines: Role of Coligands on DNA Binding and Cleavage and Anticancer Activity
Sethu Ramakrishnan; Venugopal Rajendiran; Mallayan Palaniandavar; Vaiyapuri Subbarayan Periasamy; Bangalore Suresh Srinag; Hanumanthappa Krishnamurthy; Mohammad Abdulkader Akbarsha; Inorganic Chemistry 48 (2009) 1309–1322; doi:10.1021/ic801144x

data_4301396
_publ_section_title
;
Induction of Cell Death by Ternary Copper(II) Complexes of l-Tyrosine and
Diimines: Role of Coligands on DNA Binding and Cleavage and Anticancer
Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1309
_journal_page_last               1322
_journal_paper_doi               10.1021/ic801144x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C20 H16 Cl Cu N3 O6, C23 H19 Cu N3 O4, 2(Cl O4), 3(O)'
_chemical_formula_sum            'C2.56 H2.44 Cl0.22 Cu0.11 F0 N0.33 O1.22'
_chemical_formula_weight         535.66
_chemical_name_common            '[Cu(l-tyr)(5,6-dmp)](ClO4)'
_chemical_name_systematic        'tris diimine copper(II)'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            9
_cell_length_a                   7.5362(6)
_cell_length_b                   18.4379(14)
_cell_length_c                   35.228(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     4895.0(7)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 Mach2'
_computing_data_reduction        SHELXL-97
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Mach2'
_diffrn_measurement_method       'theta-2theta scan'
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33256
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.506
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.308
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+2.8982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                9446
_reflns_number_total             12016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801144x_si_001.cif
_cod_data_source_block           mpsr2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4301396