Pd(ii)-Complexes of a novel pyridinone based tripeptide conjugate: solution and solid state studies.
Ozsváth, András; Diószegi, Róbert; Bényei, Attila Csaba; Buglyó, Péter; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9254–9267; doi:10.1039/d0dt01396j

data_7704564
_publ_section_title
;
 Pd(ii)-Complexes of a novel pyridinone based tripeptide conjugate:
 solution and solid state studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9254
_journal_page_last               9267
_journal_paper_doi               10.1039/d0dt01396j
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H23 Cl2 N5 O5 Pd, 2( H2 O)'
_chemical_formula_sum            'C15 H27 Cl2 N5 O7 Pd'
_chemical_formula_weight         566.71
_chemical_name_common            PdHL2Cl2
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7219(2)
_cell_length_b                   15.7524(5)
_cell_length_c                   12.0932(4)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    102.(2)
_cell_measurement_theta_max      28.8610
_cell_measurement_theta_min      7.4316
_cell_volume                     1080.65(6)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
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_diffrn_ambient_temperature      102.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18516
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details
;

Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(11)
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0188P)^2^+0.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                4368
_reflns_number_total             4595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01396j2.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7704564.cif.'
_cod_database_code               7704564
_publcif_datablock.id            {315305c8-d6ea-47d5-b8ad-a48403d3902c}
_shelx_res_checksum              25850
_publcif_funding_html
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;