<i>trans</i>-Dichloridobis[dicyclohexyl(phenyl)phosphane-κ<i>P</i>]palladium(II)
Burgoyne, Andrew R.; Meijboom, Reinout; Ogutu, Hezron; Acta Crystallographica Section E 68 (2012) m404–; doi:10.1107/S1600536812010100

data_2234485
_publ_section_title
;
 <i>trans</i>-Dichloridobis[dicyclohexyl(phenyl)phosphane-\k<i>P</i>]palladium(II)
;
_journal_coeditor_code           ZL2455
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m404
_journal_paper_doi               10.1107/S1600536812010100
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C18 H27 P)2]'
_chemical_formula_moiety         'C36 H54 Cl2 P2 Pd1'
_chemical_formula_sum            'C36 H54 Cl2 P2 Pd'
_chemical_formula_weight         726.03
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis[dicyclohexyl(phenyl)phosphane-
\k<i>P</i>]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           SHELXL-97
_cell_angle_alpha                113.115(2)
_cell_angle_beta                 107.321(2)
_cell_angle_gamma                91.625(2)
_cell_formula_units_Z            1
_cell_length_a                   9.439(4)
_cell_length_b                   10.095(4)
_cell_length_c                   10.623(5)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.2
_cell_volume                     876.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12144
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       conical
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.5911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                2891
_reflns_number_total             2931
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2455.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C36 H54 Cl2 P2 Pd1'
_cod_database_code               2234485
_cod_database_fobs_code          2234485