<i>trans</i>-Bromido[4,5-difluoro-2-(trifluoromethylsulfonyloxy)phenyl-κ<i>C</i>^1^]bis(triphenylphosphine-κ<i>P</i>)palladium(II)
Espino, Gustavo; Brown, John M.; Cowley, Andrew R.; Acta Crystallographica Section E 63 (2007) m2047–m2048; doi:10.1107/S1600536807031492

data_2214578
_publ_section_title
<i>trans</i>-Bromido[4,5-difluoro-2-(trifluoromethylsulfonyloxy)phenyl-\k<i>C</i>^1^]bis(triphenylphosphine-\k<i>P</i>)palladium(II)
_journal_coeditor_code           CI2391
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2047
_journal_page_last               m2048
_journal_paper_doi               10.1107/S1600536807031492
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd Br (C7 H2 F5 O3 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H32 Br1 F5 O3 P2 Pd1 S1'
_chemical_formula_sum            'C43 H32 Br F5 O3 P2 Pd S'
_chemical_formula_weight         972.03
_chemical_name_systematic
;
<i>trans</i>-Bromido[4,5-difluoro-2-(trifluoromethylsulfonyloxy)phenyl-
\k<i>C</i>^1^)bis(triphenylphosphine-\k<i>P</i>)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 103.0167(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4320(2)
_cell_length_b                   14.3157(3)
_cell_length_c                   19.5504(3)
_cell_measurement_reflns_used    29420
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3935.41(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)'
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29420
_diffrn_reflns_theta_full        25.551
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         5.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       Block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002206
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/
[0.323T~0~(x)+0.164E-01T~1~(x)+0.115T~2~(x)]
where T~i~ are Chebychev polynomials and x = F~c~/F~max~
(Watkin, 1994; Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                5917
_reflns_number_total             9258
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ci2391.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43 H32 Br1 F5 O3 P2 Pd1 S1'
_cod_database_code               2214578
_cod_database_fobs_code          2214578