para metallation of 3-acetyl-chromen-2-one Schiff bases in tetranuclear palladacycles: focus on their biomolecular interaction and in vitro cytotoxicity.
Kalaiarasi, G.; Dharani, S.; Lynch, V. M.; Prabhakaran, R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12496–12511; doi:10.1039/c9dt02663k

data_7701656
_publ_section_title
;
 para metallation of 3-acetyl-chromen-2-one Schiff bases in tetranuclear
 palladacycles: focus on their biomolecular interaction and in vitro
 cytotoxicity.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12496
_journal_page_last               12511
_journal_paper_doi               10.1039/c9dt02663k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C21 H21 Cl N4 O3 Pd S'
_chemical_formula_weight         551.33
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-19 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5188(2)
_cell_length_b                   8.30810(10)
_cell_length_c                   17.7320(3)
_cell_measurement_reflns_used    14311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1
_cell_measurement_theta_min      5.36
_cell_volume                     2118.74(6)
_computing_cell_refinement
'CrysAlisPro V 1.171.38.43f, Rigaku Oxford Diffraction'
_computing_data_collection
'CrysAlisPro V 1.171.38.43f, Rigaku Oxford Diffraction'
_computing_data_reduction
'CrysAlisPro V 1.171.38.43f, Rigaku Oxford Diffraction'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.122
_diffrn_reflns_theta_min         3.235
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    9.424
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0350P)^2^+1.6979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4186
_reflns_number_total             4257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02663k2.cif
_cod_data_source_block           PDA5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7701656
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              84059