Design and synthesis of a novel trinuclear palladium(ii) complex containing an oxime chelate ligand: determining the interaction mechanism with the DNA groove and BSA site I by spectroscopic and molecular dynamics simulation approaches
Karami, Kazem; Lighvan, Zohreh Mehri; Barzani, Somayeh Asgari; Faal, Ali Yeganeh; Poshteh-Shirani, Marziyeh; Khayamian, Taghi; Eigner, Václav; Dušek, Michal; New J. Chem. 39 (2015) 8708–; doi:10.1039/C5NJ01280E

data_7055082
_publ_section_title
;
 Design and synthesis of a novel trinuclear palladium(ii) complex
 containing an oxime chelate ligand: determining the interaction mechanism
 with the DNA groove and BSA site I by spectroscopic and molecular
 dynamics simulation approaches
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8708
_journal_paper_doi               10.1039/C5NJ01280E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C42 H30 Cl6 N6 O6 Pd3, 5 (O)'
_chemical_formula_sum            'C42 H30 Cl6 N6 O11 Pd3'
_chemical_formula_weight         1326.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_update_record
;
2015-04-06 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.766(3)
_cell_length_b                   18.766(3)
_cell_length_c                   24.688(2)
_cell_measurement_reflns_used    1546
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      59.45
_cell_measurement_theta_min      4.47
_cell_volume                     7529.4(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15119
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.05
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.7555
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.69
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    40
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.0463
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                1478
_reflns_number_total             2963
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5nj01280e1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055082.cif.
;
_cod_original_cell_volume        7529.4(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7055082