Dichlorido{[(diphenylphosphino)methyl]bis(2-methylphenyl)phosphine-κ^2^<i>P</i>,<i>P</i>'}palladium(II)
Badgett, Ansonia H.; Gray, Danielle L.; Shelby, Quinetta D.; Acta Crystallographica Section E 65 (2009) m1233–m1234; doi:10.1107/S1600536809036678

data_2223365
_publ_section_title
Dichlorido{[(diphenylphosphino)methyl]bis(2-methylphenyl)phosphine-\k^2^<i>P</i>,<i>P</i>'}palladium(II)
_journal_coeditor_code           EZ2183
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1233
_journal_page_last               m1234
_journal_paper_doi               10.1107/S1600536809036678
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd Cl2 (C27 H26 P2)]'
_chemical_formula_moiety         'C27 H26 Cl2 P2 Pd'
_chemical_formula_sum            'C27 H26 Cl2 P2 Pd'
_chemical_formula_weight         589.72
_chemical_name_systematic
;
Dichlorido{[(diphenylphosphino)methyl]bis(2-methylphenyl)phosphine-
\k^2^<i>P</i>,<i>P</i>'}palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.446(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8761(10)
_cell_length_b                   16.7568(9)
_cell_length_c                   16.9407(9)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.43
_cell_volume                     5074.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2005), XPREP  (Bruker, 2005) and SADABS (Bruker,
2007)
;
_computing_molecular_graphics
;
SHELXTL  (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 1994)
;
_computing_publication_material  'XCIF (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'profile data from \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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83307
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.7275
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.257
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9350
_refine_ls_number_restraints     469
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                8400
_reflns_number_total             9350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ez2183.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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      'P2(1)/c  '
_cod_database_code               2223365
_cod_database_fobs_code          2223365