An alkyl‒palladium(II) complex with a bidentate phosphine ligand: [1,3-bis(diphenylphosphino)propane-<i>P</i>,<i>P</i>']dimethylpalladium(II) toluene hemisolvate
Abu-Surrah, Adnan S.; Debaerdemaeker, Tony; Huhn, Wolfgang; Rieger, Bernhard; Klinga, Martti; Repo, Timo; Leskelä, Markku; Acta Crystallographica Section C 56 (2000) e42–e43; doi:10.1107/S0108270100000391

data_2010668
_publ_section_title
;
 An alkyl--palladium(II) complex with a bidentate phosphine ligand:
 [1,3-bis(diphenylphosphino)propane-<i>P</i>,<i>P</i>']dimethylpalladium(II)
 toluene hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e42
_journal_page_last               e43
_journal_paper_doi               10.1107/S0108270100000391
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd (C H3)2 (C27 H26 P2)], 0.5C7 H8'
_chemical_formula_sum            'C32.5 H36 P2 Pd'
_chemical_formula_weight         594.95
_chemical_name_systematic
;
Dimethyl[1,3-bis(diphenylphosphino)propane]palladium(II) hemitoluene
;
_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'
_audit_creation_method           SHELX97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.260(3)
_cell_length_b                   15.025(2)
_cell_length_c                   16.347(3)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.16
_cell_volume                     2974.2(10)
_computing_cell_refinement       IDPS
_computing_data_collection       'IDPS (Stoe & Cie, 1997))'
_computing_data_reduction        IDPS
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'XMY93 (Debaermaeker, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean .15
_diffrn_measured_fraction_theta_full .917
_diffrn_measured_fraction_theta_max .917
_diffrn_measurement_device_type  'Stoe-IPDS image-plate'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .0213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22466
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .35
_refine_diff_density_max         .28
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .030
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.2200P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                3825
_reflns_number_total             4521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0151.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.2200P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.2200P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32.50 H36 P2 Pd'
_cod_database_code               2010668
_cod_database_fobs_code          2010668