[2,6-Bis(di-<i>tert</i>-butylphosphinomethyl)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'](trifluoroacetato)palladium(II)
Johnson, Magnus T.; Cetina, Mario; Rissanen, Kari; Wendt, Ola F.; Acta Crystallographica Section E 66 (2010) m675–; doi:10.1107/S1600536810017861

data_2226085
_publ_section_title
;
 [2,6-Bis(di-<i>tert</i>-butylphosphinomethyl)phenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'](trifluoroacetato)palladium(II)
;
_journal_coeditor_code           CV2705
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m675
_journal_paper_doi               10.1107/S1600536810017861
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C2 F3 O2) (C24 H43 P2)]'
_chemical_formula_moiety         'C26 H43 F3 O2 P2 Pd'
_chemical_formula_sum            'C26 H43 F3 O2 P2 Pd'
_chemical_formula_weight         612.94
_chemical_name_systematic
;
[2,6-Bis(di-<i>tert</i>-butylphosphinomethyl)phenyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'](trifluoroacetato)palladium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine-INITIALISE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.12390(10)
_cell_length_b                   15.7484(2)
_cell_length_c                   32.4400(4)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     5682.96(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius Kappa APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50571
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+22.4388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                4397
_reflns_number_total             5002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2705.cif
_cod_data_source_block           I
_cod_database_code               2226085
_cod_database_fobs_code          2226085