Synthesis and catalytic application of palladium imidazol(in)ium-2-dithiocarboxylate complexes.
Champion, Martin J. D.; Solanki, Riten; Delaude, Lionel; White, Andrew J. P.; Wilton-Ely, James D E T; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12386–12394; doi:10.1039/c2dt31413d

data_7020385
_publ_section_title
;
 Synthesis and catalytic application of palladium
 imidazol(in)ium-2-dithiocarboxylate complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12386
_journal_page_last               12394
_journal_paper_doi               10.1039/c2dt31413d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C58 H54 N2 P2 Pd S2, 2(F6 P), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C59.5 H57 Cl3 F12 N2 P4 Pd S2'
_chemical_formula_weight         1428.82
_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                79.2326(18)
_cell_angle_beta                 82.282(2)
_cell_angle_gamma                84.242(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1014(4)
_cell_length_b                   14.2330(2)
_cell_length_c                   20.2200(5)
_cell_measurement_reflns_used    11432
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.5237
_cell_measurement_theta_min      2.9174
_cell_volume                     3100.90(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26381
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         14425
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                11951
_reflns_number_total             14425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31413d.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.50 H57 Cl3 F12 N2 P4 Pd S2'
_cod_database_code               7020385