Interaction of rac-[Cu(diimine)3]2+ and rac-[Zn(diimine)3]2+ complexes with CT DNA: effect of fluxional Cu(ii) geometry on DNA binding, ligand‒promoted exciton coupling and prominent DNA cleavage
Ramakrishnan, Sethu; Palaniandavar, Mallayan; Dalton Transactions  (2008) 3866–3878; doi:10.1039/b801497c

data_7003940
_publ_section_title
;
 Interaction of rac-[Cu(diimine)3]2+ and rac-[Zn(diimine)3]2+ complexes
 with CT DNA: effect of fluxional Cu(ii) geometry on DNA binding,
 ligand--promoted exciton coupling and prominent DNA cleavage
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              3866
_journal_page_last               3878
_journal_paper_doi               10.1039/b801497c
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H36 N6 Zn, 2(Cl O4), O'
_chemical_formula_sum            'C42 H36 Cl2 N6 O9 Zn'
_chemical_formula_weight         905.06
_chemical_name_common            'tris diimine zinc(II)'
_chemical_name_systematic        'tris diimine zinc(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 99.771(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4188(12)
_cell_length_b                   17.9607(18)
_cell_length_c                   17.7427(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.0
_cell_volume                     3900.1(7)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 Mach2'
_computing_data_reduction        SHELXL-97
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Mach2'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25780
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0195P)^2^+16.7686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                7106
_reflns_number_total             9598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b801497c.txt
_cod_data_source_block           13mardm
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C42 H36 Cl2 N7 O9 Z' to 'C42 H36 Cl2 N6 O9 Zn'.

 Antanas Vaitkus,
 2017-01-04

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H36 Cl2 N6 O9 ZN'
_cod_database_code               7003940