Ligand hierarchy on driving the crystal packing. Effect of supramolecular interactions on solid-state conformations adopted by saccharinate Pd(ii) complexes
Pérez, José; Serrano, J. Luis; da Silva, Ivan; Espinosa, Arturo; Pérez, Eduardo; García, Luis; CrystEngComm 16 (2014) 7124–; doi:10.1039/C4CE00518J

data_7217330
_publ_section_title
;
 Ligand hierarchy on driving the crystal packing. Effect of supramolecular
 interactions on solid-state conformations adopted by saccharinate Pd(ii)
 complexes
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              7124
_journal_paper_doi               10.1039/C4CE00518J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C9 H10 N O3 Pd0.5 S2'
_chemical_formula_weight         297.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.288(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3977(14)
_cell_length_b                   11.2186(18)
_cell_length_c                   12.207(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1091.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28341
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.7851
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.609
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+10.0682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                2542
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215907
_cod_data_source_file            c4ce00518j2.cif
_cod_data_source_block           s_0m
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C9 H10 N O3 Pd0.50 S2'
_cod_database_code               7217330