{2,6-Bis[(2,6-diphenylphosphanyl)oxy]-4-fluorophenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}(6-methyl-2,2,4-trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ido-κ<i>N</i>)palladium(II)
Wicker, Benjamin F.; Seaman, Rachel; Hoffman, Norris W.; Davis, Jr, James H.; Sykora, Richard E.; Acta Crystallographica Section E 67 (2011) m286–m287; doi:10.1107/S1600536811002911

data_2229057
_publ_section_title
;
 {2,6-Bis[(2,6-diphenylphosphanyl)oxy]-4-fluorophenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}(6-methyl-2,2,4-trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ido-\k<i>N</i>)palladium(II)
;
_journal_coeditor_code           GW2097
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m286
_journal_page_last               m287
_journal_paper_doi               10.1107/S1600536811002911
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C30 H22 F O2 P2) (C4 H4 N O4 S)]'
_chemical_formula_moiety         'C34 H26 F N O6 P2 Pd S'
_chemical_formula_sum            'C34 H26 F N O6 P2 Pd S'
_chemical_formula_weight         763.96
_chemical_name_systematic
;
{2,6-Bis[(2,6-diphenylphosphanyl)oxy]-4-fluorophenyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}(6-methyl-2,2,4-trioxo-3,4-dihydro-
1,2,3-oxathiazin-3-ido-\k<i>N</i>)palladium(II)
;
_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                89.175(9)
_cell_angle_beta                 88.524(12)
_cell_angle_gamma                82.021(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6088(12)
_cell_length_b                   11.0069(7)
_cell_length_c                   14.066(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      12.041
_cell_measurement_theta_min      8.039
_cell_volume                     1625.9(3)
_computing_cell_refinement       '<i>CAD4/PC</i> (Enraf--Nonius, 1993)'
_computing_data_collection       '<i>CAD4/PC</i> (Enraf--Nonius, 1993)'
_computing_data_reduction        '<i>XCAD-4-PC</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6311
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.8278
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0404P)^2^+0.4794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5091
_reflns_number_total             5963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2097.cif
_cod_data_source_block           I
_cod_database_code               2229057
_cod_database_fobs_code          2229057