Structural modeling, in vitro antiproliferative activity, and the effect of substituents on the DNA fastening and scission actions of heteroleptic copper(ii) complexes with terpyridines and naproxen
Mahendiran, Dharmasivam; Gurumoorthy, Perumal; Gunasekaran, Krishnasamy; Senthil Kumar, Raju; Rahiman, Aziz Kalilur; New J. Chem. 39 (2015) 7895–; doi:10.1039/C5NJ01059D

data_7055020
_publ_section_title
;
 Structural modeling, in vitro antiproliferative activity, and the effect
 of substituents on the DNA fastening and scission actions of heteroleptic
 copper(ii) complexes with terpyridines and naproxen
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7895
_journal_paper_doi               10.1039/C5NJ01059D
_journal_volume                  39
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C33.5 H30 Cl Cu N3 O5.5'
_chemical_formula_weight         661.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-07-20 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                83.522(5)
_cell_angle_beta                 84.936(5)
_cell_angle_gamma                69.681(5)
_cell_formula_units_Z            2
_cell_length_a                   8.590(5)
_cell_length_b                   10.579(5)
_cell_length_c                   18.094(5)
_cell_measurement_reflns_used    11555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.435
_cell_measurement_theta_min      2.061
_cell_volume                     1530.0(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-12 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-12 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11555
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0531P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.838
_reflns_friedel_fraction_full    0.866
_reflns_friedel_fraction_max     0.838
_reflns_number_gt                8800
_reflns_number_total             11555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01059d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
Adding full bibliography for 7055019--7055020.cif.

2017-03-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C67 H60 Cl2 Cu2 N6 O11'
_cod_original_formula_weight         1323.19
_cod_original_formula_moiety         'C67 H60 Cl2 Cu2 N6 O11'
_cod_original_formula_units_Z            1
_cod_database_code               7055020
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.920
_shelxl_version_number           2012-9
_shelx_res_checksum              28957