<i>trans</i>-Di-μ-chlorido-bis{chlorido[tris(3,5-dimethylphenyl)phosphane-κ<i>P</i>]palladium(II)} dichloromethane monosolvate
Davis, Wade L.; Muller, Alfred; Acta Crystallographica Section E 68 (2012) m1563–m1564; doi:10.1107/S1600536812048556

data_2237045
_publ_section_title
;
 <i>trans</i>-Di-\m-chlorido-bis{chlorido[tris(3,5-dimethylphenyl)phosphane-\k<i>P</i>]palladium(II)}
 dichloromethane monosolvate
;
_journal_coeditor_code           SU2534
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1563
_journal_page_last               m1564
_journal_paper_doi               10.1107/S1600536812048556
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd2 Cl4 (C24 H27 P1)2], C H2 Cl2'
_chemical_formula_moiety         'C48 H54 Cl4 P2 Pd2, C H2 Cl2'
_chemical_formula_sum            'C49 H56 Cl6 P2 Pd2'
_chemical_formula_weight         1132.38
_chemical_name_systematic
;
<i>trans</i>-Di-\m-chlorido-bis{chlorido[tris(3,5-dimethylphenyl)phosphane-
\k<i>P</i>]palladium(II)} dichloromethane monosolvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                90
_cell_angle_beta                 117.576(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.747(2)
_cell_length_b                   9.1038(13)
_cell_length_c                   21.376(3)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_cell_volume                     2543.8(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0713
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30952
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.7351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                4776
_reflns_number_total             6349
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su2534.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2237045
_cod_database_fobs_code          2237045