Heterolytic splitting of H-X bonds at a cationic (PNP)Pd center.
Gregor, Lauren C.; Chen, Chung-Hsing; Fafard, Claudia M.; Fan, Lei; Guo, Chengyun; Foxman, Bruce M.; Gusev, Dmitry G.; Ozerov, Oleg V.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3195–3202; doi:10.1039/b925265g

data_7025140
_publ_section_title
;
 Heterolytic splitting of H-X bonds at a cationic (PNP)Pd center.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3195
_journal_page_last               3202
_journal_paper_doi               10.1039/b925265g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C62.75 H57.75 B1 F24 N3 P2 Pd1'
_chemical_formula_sum            'C62.75 H57.75 B F24 N3 P2 Pd'
_chemical_formula_weight         1489.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-10-01
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 99.898(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.6776(13)
_cell_length_b                   13.0413(4)
_cell_length_c                   26.3169(8)
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    120
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     13076.8(7)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2, (Bruker AXS, 2006)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker-Nonius Kappa ApexII CCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74698
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         26.051
_diffrn_reflns_theta_min         1.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker AXS, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6018
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.21
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9732
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         12773
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.013717
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ +*****P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1815
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1815
_reflns_limit_h_max              46
_reflns_limit_h_min              -47
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                8991
_reflns_number_total             12773
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      208.87
_oxford_refine_ls_r_factor_ref   0.1004
_oxford_refine_ls_scale          0.07887(2)
_oxford_reflns_number_all        12773
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'OZ116_0m in C2/c'
_cod_data_source_file            b925265g.txt
_cod_data_source_block           7b-Barf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 1 2/c 1 '
_cod_original_formula_sum        'C62.75 H57.75 B1 F24 N3 P2 Pd1'
_cod_database_code               7025140