{Bis[2-(diphenylphosphino)ethyl]phenylphosphine-κ^3^<i>P</i>,<i>P</i>',<i>P</i>''}chloridopalladium(II) hexafluoridophosphate
Vorce, Paul R.; Miller, Susie M.; Helm, Monte L.; Acta Crystallographica Section E 65 (2009) m792–; doi:10.1107/S1600536809022417

data_2222322
_publ_section_title
;{Bis[2-(diphenylphosphino)ethyl]phenylphosphine-\k^3^<i>P</i>,<i>P</i>',<i>P</i>''}chloridopalladium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           HB2992
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m792
_journal_paper_doi               10.1107/S1600536809022417
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd Cl (C34 H33 P3)] P F6'
_chemical_formula_moiety         'C34 H33 P3 Cl Pd +, P F6 -'
_chemical_formula_sum            'C34 H33 Cl F6 P4 Pd'
_chemical_formula_weight         821.33
_chemical_name_common            '[Pd(triphos)Cl](PF6)2'
_chemical_name_systematic
;
{Bis[2-(diphenylphosphino)ethyl]phenylphosphine-\
\k^3^<i>P</i>,<i>P</i>',<i>P</i>''}chloridopalladium(II)
hexafluoridophosphate
;
_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
_cell_angle_alpha                69.029(2)
_cell_angle_beta                 70.439(2)
_cell_angle_gamma                69.697(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2465(5)
_cell_length_b                   11.8182(5)
_cell_length_c                   15.5093(7)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      2.70
_cell_volume                     1752.27(14)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48576
_diffrn_reflns_theta_full        33.35
_diffrn_reflns_theta_max         33.35
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         13341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                10917
_reflns_number_total             13341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2992.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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_cell_volume        1752.27(13)
_cod_database_code               2222322
_cod_database_fobs_code          2222322