A saccharinate-bridged palladacyclic dimer with Pd-Pd bond: experimental and molecular docking studies of the interaction with DNA and BSA and in vitro cytotoxicity activities against human cancer cell lines
Karami, Kazem; alinaghi, moloud; Amirghofran, Zahra; Lipkowski, Janusz; Momtazi-borojeni, amir abbas; New Journal of Chemistry 42 (2018) 574–586; doi:10.1039/C7NJ03138F

data_7056761
_publ_section_title
;
 A saccharinate-bridged palladacyclic dimer with Pd-Pd bond: experimental
 and molecular docking studies of the interaction with DNA and BSA and in
 vitro cytotoxicity activities against human cancer cell lines
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              574
_journal_page_last               586
_journal_paper_doi               10.1039/C7NJ03138F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C42 H30 Br2 N4 O6 Pd2 S2'
_chemical_formula_sum            'C42 H30 Br2 N4 O6 Pd2 S2'
_chemical_formula_weight         1123.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 2/c 1 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-18 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.968(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   43.3833(10)
_cell_length_b                   9.7679(2)
_cell_length_c                   38.6961(7)
_cell_measurement_reflns_used    14309
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      68.754
_cell_measurement_theta_min      4.087
_cell_volume                     16336.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Wingx SOFTWARE Faruggia)'
_computing_publication_material  'Wingx SOFTWARE Faruggia)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            14931
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.822
_diffrn_reflns_theta_min         3.202
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.798
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             8832
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .09
_exptl_transmission_factor_max   1.0
_exptl_transmission_factor_min   .53
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         14931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12923
_reflns_number_total             14931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03138f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'MONOCLINIC' changed to
'monoclinic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2018-02-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C84 H60 Br4 N8 O12 Pd4 S4'
_cod_original_formula_sum        'C84 H60 Br4 N8 O12 Pd4 S4'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     2246.88
_cod_database_code               7056761
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   ,53
_shelx_estimated_absorpt_t_max   1.
_shelx_res_checksum              44484