Weak C—H···Cl—Pd interactions toward conformational polymorphism in <i>trans</i>-dichloridobis(triphenylphosphane)palladium(II)
Corrêa, Rodrigo S.; Graminha, Angélica E.; Ellena, Javier; Batista, Alzir A.; Acta Crystallographica Section C 67 (2011) m304–m306; doi:10.1107/S0108270111033051

data_2018221
_publ_section_title
;
 Weak C---H&#x00B7;&#x00B7;&#x00B7;Cl---Pd interactions toward
 conformational polymorphism in
 <i>trans</i>-dichloridobis(triphenylphosphane)palladium(II)
;
_journal_coeditor_code           FG3223
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m304
_journal_page_last               m306
_journal_paper_doi               10.1107/S0108270111033051
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Cl2 (C18 H15 P)2]'
_chemical_formula_moiety         'C36 H30 Cl2 P2 Pd1'
_chemical_formula_sum            'C36 H30 Cl2 P2 Pd'
_chemical_formula_weight         701.84
_chemical_name_common            Pd_iii
_chemical_name_systematic
;
<i>trans</i>-dichloridobis(triphenylphosphane)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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.947(2)
_cell_angle_beta                 89.5390(10)
_cell_angle_gamma                63.9260(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9830(3)
_cell_length_b                   11.3023(3)
_cell_length_c                   15.6037(5)
_cell_measurement_reflns_used    14503
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1581.34(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27320
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4370
_reflns_number_total             7114
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3223.cif
_cod_data_source_block           I
_cod_database_code               2018221
_cod_database_fobs_code          2018221