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_7217333
_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            'C20 H20 N6 O6 Pd'
_chemical_formula_weight         546.82
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.73275(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   9.67234(10)
_cell_length_b                   14.37138(15)
_cell_length_c                   8.18547(10)
_cell_measurement_temperature    298
_cell_volume                     1136.53(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_diffrn_measurement_device_type  'SpLine-BM25 Powder Diffractometer'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82690
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    1.598
_pd_instr_location
' SpLine - BM25, Spanish Beamline at the ESRF (Grenoble, France)'
_pd_meas_2theta_range_inc        0.014999
_pd_meas_2theta_range_max        49.98563
_pd_meas_2theta_range_min        3.99869
_pd_meas_number_of_points        3067
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.014999
_pd_proc_2theta_range_max        49.9890
_pd_proc_2theta_range_min        4.0021
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'Thompson-Cox-Hasting Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        6.1296
_pd_proc_ls_prof_wR_expected     3.3474
_pd_proc_ls_prof_wR_factor       8.6217
_pd_proc_wavelength              0.826900
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.5756
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     7
_refine_ls_R_I_factor            4.3496
_cod_duplicate_entry             7215910
_cod_data_source_file            c4ce00518j2.cif
_cod_data_source_block           J31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1136.52637(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7217333
_pd_proc_ls_prof_cr_factor       9.6272
_pd_proc_ls_prof_cwr_factor      12.0242
_pd_proc_ls_prof_cwr_expected    4.6684
_pd_proc_ls_prof_chi2            6.6339
_pd_proc_ls_prof_echi2           6.7556