(Tricyclohexylphosphine)-(trifluoromethanesulfonato-O)-(2-((dimethylamino) methul)phenyl-C,N)-palladium
Gelbrich, Thomas; Hursthouse, Michael B.; Cazin, C. S. J.; Bedford, R. B.; Horton, Peter N.; Light, Mark E.; Coles, Simon J.; Crystal Structure Report Archive  (2002) 35–; doi:

data_1519512
_publ_section_title
;
 (Tricyclohexylphosphine)-(trifluoromethanesulfonato-O)-(2-((dimethylamino)
 methul)phenyl-C,N)-palladium
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              35
_journal_year                    2002
_chemical_formula_sum            'C28 H45 F3 N O3 P Pd S'
_chemical_formula_weight         670.08
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2892(2)
_cell_length_b                   9.6862(2)
_cell_length_c                   16.7860(6)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1509.33(7)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11588
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.8102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                5824
_reflns_number_total             6436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-35.cif
_cod_data_source_block           02src110
_cod_depositor_comments
;
Citation :
Gelbrich, Thomas and Hursthouse, Michael B. and Cazin, C. S. J. and 
Bedford, R. B. and Horton, Peter N. and Light, Mark E. and 
Coles, Simon J. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/35)

More at:
http://ecrystals.chem.soton.ac.uk/35/
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1519512