Enthalpy of ligand substitution in cis organopalladium complexes with monodentate ligands
Salas, Gorka; Casares, Juan A.; Espinet, Pablo; Dalton Transactions  (2009) 8413–8420; doi:10.1039/b910055e

data_7002407
_publ_section_title
;
 Enthalpy of ligand substitution in cis organopalladium complexes with
 monodentate ligands
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8413
_journal_page_last               8420
_journal_paper_doi               10.1039/b910055e
_journal_year                    2009
_chemical_formula_sum            'C38 H26 Cl4 F6 P2 Pd'
_chemical_formula_weight         906.73
_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                70.502(5)
_cell_angle_beta                 85.855(5)
_cell_angle_gamma                64.014(5)
_cell_formula_units_Z            2
_cell_length_a                   11.330(3)
_cell_length_b                   12.578(4)
_cell_length_c                   15.373(5)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      46.376
_cell_measurement_theta_min      5.638
_cell_volume                     1849.3(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8767
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.808042
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.9108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                4848
_reflns_number_total             5293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910055e.txt
_cod_data_source_block           go418m
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1849.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002407