Acetonitrile[2-({bis[2,4,6-tris(trifluoridomethyl)phenyl]phosphanyloxy}methyl)pyridine]methylpalladium(II) hexafluoroantimonate dichloromethane hemisolvate
Li, Liuzhong; White, Peter S.; Hao, Aiyou; Acta Crystallographica Section E 67 (2011) m366–; doi:10.1107/S1600536811005757

data_2229347
_publ_section_title
;
 Acetonitrile[2-({bis[2,4,6-tris(trifluoridomethyl)phenyl]phosphanyloxy}methyl)pyridine]methylpalladium(II)
 hexafluoroantimonate dichloromethane hemisolvate
;
_journal_coeditor_code           CV5046
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m366
_journal_paper_doi               10.1107/S1600536811005757
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Pd (C H3) (C24 H10 F18 N O P) (C2 H3 N)] [Sb F6], 0.5C H2 Cl2'
_chemical_formula_moiety
'C27 H16 F18 N2 O P Pd +, Sb F6 -, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.5 H17 Cl F24 N2 O P Pd Sb'
_chemical_formula_weight         1142.00
_chemical_name_systematic
;
Acetonitrile[2-({bis[2,4,6-
tris(trifluoromethyl)phenyl]phosphanyloxy}methyl)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                78.557(2)
_cell_angle_beta                 82.007(2)
_cell_angle_gamma                79.526(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6993(4)
_cell_length_b                   11.8120(5)
_cell_length_c                   18.1494(8)
_cell_measurement_reflns_used    8055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.14
_cell_measurement_theta_min      2.50
_cell_volume                     1787.14(14)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19130
_diffrn_reflns_theta_full        69.71
_diffrn_reflns_theta_max         69.71
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    12.635
_exptl_absorpt_correction_T_max  0.3477
_exptl_absorpt_correction_T_min  0.0861
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SAINT; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.052
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+2.2192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5830
_reflns_number_total             6422
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5046.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C27.50 H17 Cl F24 N2 O P Pd Sb'
_cod_database_code               2229347
_cod_database_fobs_code          2229347