Novel Pd(II) CNO pincer complex of MR (methyl red): synthesis, crystal structure, interaction with human serum albumin (HSA) in vitro and molecular docking
karami, kazem; Hosseini-Kharat, Mahboubeh; Saeidifar, Maryam; Rizzoli, Corrado; Zahedi-Nasab, Reza; Sohrabijam, Zahra; Sharifi, Tayebeh; New J. Chem. 41 (2017) 9897–9907; doi:10.1039/C7NJ01415E

data_7056486
_publ_section_title
;
 Novel Pd(II) CNO pincer complex of MR (methyl red): synthesis, crystal
 structure, interaction with human serum albumin (HSA) in vitro and
 molecular docking
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9897
_journal_page_last               9907
_journal_paper_doi               10.1039/C7NJ01415E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C17 H19 N3 O3 Pd S'
_chemical_formula_sum            'C17 H19 N3 O3 Pd S'
_chemical_formula_weight         451.81
_chemical_name_systematic        r4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-04-15 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7126(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3219(6)
_cell_length_b                   11.2480(9)
_cell_length_c                   18.4098(14)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      6.38
_cell_volume                     1703.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18317
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO-Ether'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.6722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2780
_reflns_number_total             3076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7nj01415e1.cif
_cod_data_source_block           R4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' 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.

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

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7056486