Di-μ-chlorido-bis{[2-(di-<i>tert</i>-butylphosphanyl)biphenyl-3-yl-κ^2^<i>C</i>^3^,<i>P</i>]palladium(II)} dichloromethane disolvate
Holzapfel, Cedric W.; Omondi, Bernard; Acta Crystallographica Section E 69 (2013) m86–; doi:10.1107/S1600536812051136

data_2237346
_publ_section_title
;
 Di-\m-chlorido-bis{[2-(di-<i>tert</i>-butylphosphanyl)biphenyl-3-yl-\k^2^<i>C</i>^3^,<i>P</i>]palladium(II)}
 dichloromethane disolvate
;
_journal_coeditor_code           KJ2217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m86
_journal_paper_doi               10.1107/S1600536812051136
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd2 Cl2 (C20 H26 P)2], 2C H2 Cl2'
_chemical_formula_moiety         'C40 H52 Cl2 P2 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H56 Cl6 P2 Pd2'
_chemical_formula_weight         1048.31
_chemical_name_systematic
;
Di-\m-chlorido-bis{[2-(di-<i>tert</i>-butylphosphanyl)biphenyl-3-yl-
\k^2^<i>C</i>^3^,<i>P</i>]palladium(II)} dichloromethane disolvate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.250(4)
_cell_angle_beta                 95.443(3)
_cell_angle_gamma                97.080(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4741(15)
_cell_length_b                   10.1805(15)
_cell_length_c                   12.0677(18)
_cell_measurement_reflns_used    15104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.75
_cell_volume                     1115.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15104
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                4344
_reflns_number_total             5515
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2217.cif
_cod_data_source_block           I
_cod_database_code               2237346
_cod_database_fobs_code          2237346