Palladium(ii) complexes with highly basic imidazolin-2-imines and their reactivity toward small bio-molecules.
Bogojeski, Jovana; Volbeda, Jeroen; Freytag, Matthias; Tamm, Matthias; Bugarčić, Živadin D; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17346–17359; doi:10.1039/c5dt02307f

data_7036377
_publ_section_title
;
 Palladium(ii) complexes with highly basic imidazolin-2-imines and their
 reactivity toward small bio-molecules.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17346
_journal_page_last               17359
_journal_paper_doi               10.1039/c5dt02307f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C30.25 H45 Cl2 N4 O Pd'
_chemical_formula_weight         658.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.8839(3)
_cell_length_b                   28.4936(9)
_cell_length_c                   30.6466(9)
_cell_measurement_reflns_used    42912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5040
_cell_measurement_theta_min      3.6260
_cell_volume                     12997.1(6)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            158785
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         76.02
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    6.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
One badly resolved regions of residual electron density was tentatively 
identified as one molecule of aceton, another one as one molecule of hexane, 
but could not be refined satisfactorily. For this reason the program SQUEEZE
(part of the PLATON suite; A. Spek, University of Utrecht, Netherlands, 
2009) was used to remove mathematically the effects of the solvents.
Derived parameters such as the formular weight correspond to four additional
molecules of aceton and four molecules of hexane per cell.
;
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         26899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+12.8936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                25663
_reflns_number_total             26899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02307f2.cif
_cod_data_source_block           jovana05
_cod_depositor_comments
'Adding full bibliography for 7036376--7036377.cif.'
_cod_database_code               7036377