A water-soluble Pd(ii) complex with a terpyridine ligand: experimental and molecular modeling studies of the interaction with DNA and BSA; and in vitro cytotoxicity investigations against five human cancer cell lines
Darabi, Farivash; Hadadzadeh, Hassan; Simpson, Jim; Shahpiri, Azar; New J. Chem. 40 (2016) 9081–; doi:10.1039/C6NJ01880G

data_7055744
_publ_section_title
;
 A water-soluble Pd(ii) complex with a terpyridine ligand: experimental
 and molecular modeling studies of the interaction with DNA and BSA; and
 in vitro cytotoxicity investigations against five human cancer cell lines
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9081
_journal_paper_doi               10.1039/C6NJ01880G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C21 H15 Cl N3 O Pd, Cl, H2 O, 0.8O'
_chemical_formula_sum            'C21 H17 Cl2 N3 O2.8 Pd'
_chemical_formula_weight         533.48
_chemical_name_systematic
;
(4'-(4-Hydroxyphenyl)-2,2':6',2''-terpyridine-\k^3^N)chloridopalladium(II)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-10 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.3162(6)
_cell_length_b                   29.3162(6)
_cell_length_c                   5.0991(2)
_cell_measurement_reflns_used    8614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9910
_cell_measurement_theta_min      4.3190
_cell_volume                     4382.4(2)
_computing_cell_refinement       'CrysAlisPro, Agilent (2013)'
_computing_data_collection       'CrysAlisPro, Agilent (2013)'
_computing_data_reduction        'CrysAlisPro, Agilent (2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004), 
PLATON (Spek, 2009),  PublCIF (Westrip 2010), WINGX (Farrugia 1997)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015b) & TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            17060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.306
_diffrn_reflns_theta_min         4.266
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent (2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2131.2
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.714
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.1059
_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^)+(0.1114P)^2^+123.5093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2899
_refine_ls_wR_factor_ref         0.2936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4095
_reflns_number_total             4561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01880g2.cif
_cod_data_source_block           fa14_9cu
_cod_depositor_comments
'Adding full bibliography for 7055743--7055744.cif.'
_cod_original_formula_sum        'C21 H17 Cl2 N3 O2.80 Pd'
_cod_database_code               7055744
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.112
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              27121