<i>trans</i>-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-κ<i>P</i>}palladium(II) dichloromethane monosolvate
Davis, Wade L.; Muller, Alfred; Acta Crystallographica Section E 68 (2012) m1508–m1509; doi:10.1107/S1600536812046971

data_2237096
_publ_section_title
;
 <i>trans</i>-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-\k<i>P</i>}palladium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           ZQ2189
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1508
_journal_page_last               m1509
_journal_paper_doi               10.1107/S1600536812046971
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C21 H12 F9 P)2], C H2 Cl2'
_chemical_formula_moiety         'C42 H24 Cl2 F18 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C43 H26 Cl4 F18 P2 Pd'
_chemical_formula_weight         1194.78
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-
\k<i>P</i>}palladium(II) dichloromethane monosolvate
;
_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                72.764(2)
_cell_angle_beta                 78.362(2)
_cell_angle_gamma                75.545(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1491(10)
_cell_length_b                   14.0203(13)
_cell_length_c                   14.4334(13)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.88
_cell_volume                     2252.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48517
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.851
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11209
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+3.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                9475
_reflns_number_total             11209
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zq2189.cif
_cod_data_source_block           I
_cod_database_code               2237096
_cod_database_fobs_code          2237096