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_7025137
_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         'C27 H42 F3 N1 O3 P2 Pd1 S1'
_chemical_formula_sum            'C27 H42 F3 N O3 P2 Pd S'
_chemical_formula_weight         686.04
_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
_audit_creation_date             10-01-04
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                76.313(6)
_cell_angle_beta                 84.865(6)
_cell_angle_gamma                67.452(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5631(5)
_cell_length_b                   12.1366(7)
_cell_length_c                   14.1091(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      21
_cell_volume                     1623.08(19)
_computing_cell_refinement       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_collection       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin et al., 1994)'
_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      294
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10140
_diffrn_reflns_theta_full        30.415
_diffrn_reflns_theta_max         30.415
_diffrn_reflns_theta_min         2.432
_diffrn_standards_decay_%        6.61
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.792
_exptl_crystal_size_mid          0.504
_exptl_crystal_size_min          0.360
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.0096325
_refine_ls_shift/su_mean         5.3709841
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.99 1.52 2.33
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0592
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              -19
_reflns_number_gt                6773
_reflns_number_total             9781
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0545
_oxford_refine_ls_scale          1.0532(18)
_oxford_reflns_number_all        9781
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title OZ016
_cod_data_source_file            b925265g.txt
_cod_data_source_block           2a_OTf
_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 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H42 F3 N1 O3 P2 Pd1 S1'
_cod_database_code               7025137