[1,4-Bis(diphenylphosphanyl)butane-κ^2^<i>P</i>,<i>P</i>']dibromidopalladium(II)
Ha, Kwang; Song, Yo Soon; Acta Crystallographica Section E 70 (2014) m41–; doi:10.1107/S1600536814000774

data_2238998
_publ_section_title
;
 [1,4-Bis(diphenylphosphanyl)butane-\k^2^<i>P</i>,<i>P</i>']dibromidopalladium(II)
;
_journal_coeditor_code           TK5286
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m41
_journal_paper_doi               10.1107/S1600536814000774
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pd Br2 (C28 H28 P2)]'
_chemical_formula_moiety         'C28 H28 Br2 P2 Pd'
_chemical_formula_sum            'C28 H28 Br2 P2 Pd'
_chemical_formula_weight         692.66
_chemical_name_systematic
'[1,4-Bis(diphenylphosphanyl)butane-\k^2^<i>P</i>,<i>P</i>']dibromidopalladium(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                87.2030(10)
_cell_angle_beta                 79.3890(10)
_cell_angle_gamma                73.9290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7481(5)
_cell_length_b                   10.7677(6)
_cell_length_c                   14.4789(8)
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.44
_cell_volume                     1288.15(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8009
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.962
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.859146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0398P)^2^+6.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                3847
_reflns_number_total             4961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5286sup1.cf
_cod_data_source_block           I
_cod_database_code               2238998
_cod_database_fobs_code          2238998