Equilibrium studies of the reactions of palladium(ii) bis(imidazolin-2-imine) complexes with biologically relevant nucleophiles. The crystal structures of [(TL(tBu))PdCl]ClO(4) and [(BL(iPr))PdCl(2)].
Bogojeski, Jovana; Jelić, Ratomir; Petrović, Dejan; Herdtweck, Eberhardt; Jones, Peter G.; Tamm, Matthias; Bugarčić, Zivadin D; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6515–6523; doi:10.1039/c1dt10289c

data_7015924
_publ_section_title
;
 Equilibrium studies of the reactions of palladium(ii)
 bis(imidazolin-2-imine) complexes with biologically relevant
 nucleophiles. The crystal structures of [(TL(tBu))PdCl]ClO(4) and
 [(BL(iPr))PdCl(2)].
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6515
_journal_page_last               6523
_journal_paper_doi               10.1039/c1dt10289c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H44 Cl2 N6 Pd'
_chemical_formula_sum            'C24 H44 Cl2 N6 Pd'
_chemical_formula_weight         593.95
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.2305(7)
_cell_angle_beta                 95.6647(8)
_cell_angle_gamma                104.1218(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9184(1)
_cell_length_b                   10.6686(2)
_cell_length_c                   15.6865(2)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    143(1)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.92
_cell_volume                     1396.64(4)
_computing_cell_refinement       'DIP2020 (Otwinowsky, 1997)'
_computing_data_collection       'DIP2020 (Nonius, 1997)'
_computing_data_reduction        'DIP2020 (Otwinowsky, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      143(1)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'DIP2020 (Nonius)'
_diffrn_measurement_method       'phi-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 590 sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18974
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
applied during scaling procedure
source: (Otwinowsky, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.081
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0491P)^2^+1.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                4762
_reflns_number_total             4786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10289c.txt
_cod_data_source_block           pete
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1396.64(3)
_cod_database_code               7015924