Acetonitrile[2-(1-{bis[2,4,6-tris(trifluoromethyl)phenyl]phosphanyloxy}-1-methylethyl)pyridine]methylpalladium(II) hexafluoridoantimonate dichloromethane hemisolvate
Li, Liuzhong; White, Peter S.; Hao, Aiyou; Acta Crystallographica Section E 67 (2011) m365–; doi:10.1107/S1600536811005277

data_2229343
_publ_section_title
;
 Acetonitrile[2-(1-{bis[2,4,6-tris(trifluoromethyl)phenyl]phosphanyloxy}-1-methylethyl)pyridine]methylpalladium(II)
 hexafluoridoantimonate dichloromethane hemisolvate
;
_journal_coeditor_code           CV5026
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m365
_journal_paper_doi               10.1107/S1600536811005277
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Pd (C H3) (C26 H14 F18 N O P) (C2 H3 N)] [Sb F6], 0.5C H2 Cl2'
_chemical_formula_moiety
'C29 H20 F18 N2 O P Pd +, Sb F6 -, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C29.5 H21 Cl F24 N2 O P Pd Sb'
_chemical_formula_weight         1170.05
_chemical_name_systematic
;
Acetonitrile[2-(1-{bis[2,4,6-tris(trifluoromethyl)phenyl]phosphanyloxy}-
1-methylethyl)pyridine]methylpalladium(II) hexafluoridoantimonate
dichloromethane hemisolvate
;
_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                79.166(8)
_cell_angle_beta                 80.147(8)
_cell_angle_gamma                78.266(8)
_cell_formula_units_Z            2
_cell_length_a                   8.8635(8)
_cell_length_b                   12.1336(12)
_cell_length_c                   19.107(2)
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.33
_cell_measurement_theta_min      2.38
_cell_volume                     1957.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12653
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.27
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    11.556
_exptl_absorpt_correction_T_max  0.5957
_exptl_absorpt_correction_T_min  0.2760
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.344
_refine_diff_density_min         -0.952
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1096P)^2^+11.4198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                4802
_reflns_number_total             6232
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5026.cif
_cod_data_source_block           I
_cod_original_cell_volume        1957.2(3)
_cod_original_formula_sum        'C29.50 H21 Cl F24 N2 O P Pd Sb'
_cod_database_code               2229343
_cod_database_fobs_code          2229343