Dibromidobis[2-(dicyclohexylphosphanyl)biphenyl-κ<i>P</i>]palladium(II)
Xu, Chen; Li, Ying-Fei; Wang, Zhi-Qiang; Cen, Fei-Fei; Zhang, Yu-Qing; Acta Crystallographica Section E 64 (2008) m1349–; doi:10.1107/S1600536808030845

data_2219714
_publ_section_title
;
 Dibromidobis[2-(dicyclohexylphosphanyl)biphenyl-\k<i>P</i>]palladium(II)
;
_journal_coeditor_code           SI2114
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1349
_journal_paper_doi               10.1107/S1600536808030845
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd Br2 (C24 H31 P)2]'
_chemical_formula_moiety         'C48 H62 Br2 P2 Pd'
_chemical_formula_sum            'C48 H62 Br2 P2 Pd'
_chemical_formula_weight         967.14
_chemical_name_systematic
;
Dibromidobis[2-(dicyclohexylphosphanyl)biphenyl-\kP]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                91.582(11)
_cell_angle_beta                 108.822(10)
_cell_angle_gamma                103.713(10)
_cell_formula_units_Z            1
_cell_length_a                   9.817(8)
_cell_length_b                   9.827(8)
_cell_length_c                   11.957(10)
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.38
_cell_volume                     1053.9(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'PLATON (Spek, 2003) and SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7316
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.8027
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.712
_refine_diff_density_min         -1.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+7.3363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                2810
_reflns_number_total             3811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2114.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2219714
_cod_database_fobs_code          2219714