Inhibition of a palladium(II) catalyst upon formation of a di-μ-chloro complex: di-μ-chloro-bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']dipalladium(II) bis(tetrafluoroborate) bis(deuterochloroform) solvate
Abu-Surrah, Adnan S.; Klinga, Martti; Repo, Timo; Leskelä, Markku; Debaerdemaeker, Tony; Rieger, Bernhard; Acta Crystallographica Section C 56 (2000) e44–e45; doi:10.1107/S0108270100000639

data_2010663
_publ_section_title
;Inhibition of a palladium(II) catalyst upon formation of a di-\m-chloro
 complex:
 di-\m-chloro-bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']dipalladium(II)
 bis(tetrafluoroborate) bis(deuterochloroform) solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e44
_journal_page_last               e45
_journal_paper_doi               10.1107/S0108270100000639
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Pd2 Cl2 (C26 H24 P2)2] (B1 F4)2, 2C1 D1 Cl3'
_chemical_formula_moiety
'C52 H48 Cl2 P4 Pd2 2+, 2B1 F4 1-, 2C1 D1 Cl3'
_chemical_formula_sum            'C54 H48 B2 Cl8 D2 F8 P4 Pd2'
_chemical_formula_weight         1494.85
_chemical_name_systematic
;
Di-\m-chloro-bis{1,2-bis(diphenylphosphino)ethane}dipalladium(II)
bis(tetrafluoroborate).2CDCl~3~
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELX97
_cell_angle_alpha                114.432(13)
_cell_angle_beta                 109.881(13)
_cell_angle_gamma                95.870(14)
_cell_formula_units_Z            1
_cell_length_a                   10.8680(14)
_cell_length_b                   12.5889(16)
_cell_length_c                   13.835(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      1.86
_cell_volume                     1554.0(5)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick,1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'XMY93 (Debaerdemaeker, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean .15
_diffrn_measured_fraction_theta_full .925
_diffrn_measured_fraction_theta_max .925
_diffrn_measurement_device_type  'Stoe-IPDS image-plate'
_diffrn_measurement_method       oscillation
_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  .0389
_diffrn_reflns_av_sigmaI/netI    .0408
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18439
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         .93
_refine_diff_density_min         -.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .042
_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^)+(0.0750P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .114
_reflns_number_gt                4418
_reflns_number_total             5632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0208.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^)+(0.0750P)^2^] 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^)+(0.0750P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1554.0(4)
_cod_database_code               2010663
_cod_database_fobs_code          2010663