Structurally different mono, bi and trinuclear Pd(II) complexes and their DNA/Protein interaction, DNA cleavage, anti-oxidant, anti-microbial and cytotoxicity studies
Arumugam, Shanmugapriya; Jain, Ruchi; Devaraj, Sabarinathan; Giriraj, Kalaiarasi; Dallemer, Frederic; Prabhakaran, Rathinasabapathi; New J. Chem. 41 (2017) 10324–10338; doi:10.1039/C7NJ01556A

data_7056493
_publ_section_title
;
 Structurally different mono, bi and trinuclear Pd(II) complexes and their
 DNA/Protein interaction, DNA cleavage, anti-oxidant, anti-microbial and
 cytotoxicity studies
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              10324
_journal_page_last               10338
_journal_paper_doi               10.1039/C7NJ01556A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C30 H26 N6 O4 Pd S2'
_chemical_formula_sum            'C30 H26 N6 O4 Pd S2'
_chemical_formula_weight         705.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date
;
'Thu Feb 05 13:24:30 2015'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_audit_update_record
;
2017-03-17 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 96.126(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5084(2)
_cell_length_b                   17.0591(4)
_cell_length_c                   16.5361(3)
_cell_measurement_reflns_used    13206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7340
_cell_measurement_theta_min      3.9080
_cell_volume                     2947.40(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details
;
  1 omega  -21.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257   77.0000  -60.0000 112

  2 omega  -21.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257   77.0000 -150.0000 112

  3 omega  -46.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4600   77.0000  -30.0000 112

  4 omega  -14.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257   38.0000  120.0000 102

  5 omega   34.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257 -178.0000 -180.0000 25

  6 omega  -20.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257  -99.0000 -150.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0197086000
_diffrn_orient_matrix_UB_12      0.0220570000
_diffrn_orient_matrix_UB_13      -0.0354902000
_diffrn_orient_matrix_UB_21      -0.0088705000
_diffrn_orient_matrix_UB_22      -0.0351871000
_diffrn_orient_matrix_UB_23      -0.0227519000
_diffrn_orient_matrix_UB_31      -0.0643669000
_diffrn_orient_matrix_UB_32      -0.0018964000
_diffrn_orient_matrix_UB_33      0.0091527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40453
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.720
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0302P)^2^+1.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5823
_reflns_number_total             7536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01556a2.cif
_cod_data_source_block           apl16de
_cod_original_cell_volume        2947.39(11)
_cod_database_code               7056493
_shelxl_version_number           2014/6
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3A), N4(H4), C1(H1), C3(H3B), C4(H4A), C5(H5), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'