<i>cis</i>-{2,6-Bis[(di-<i>tert</i>-butylphosphanyl)methyl]cyclohexyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}chloridopalladium(II)
Olsson, Daniel; Janse van Rensburg, J. Marthinus; Wendt, Ola F.; Acta Crystallographica Section E 68 (2012) m1513–; doi:10.1107/S1600536812047022

data_2237064
_publ_section_title
;
 <i>cis</i>-{2,6-Bis[(di-<i>tert</i>-butylphosphanyl)methyl]cyclohexyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}chloridopalladium(II)
;
_journal_coeditor_code           WM2700
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1513
_journal_paper_doi               10.1107/S1600536812047022
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C24 H49 P2) Cl]'
_chemical_formula_moiety         'C24 H49 Cl P2 Pd'
_chemical_formula_sum            'C24 H49 Cl P2 Pd'
_chemical_formula_weight         541.42
_chemical_name_systematic
;
<i>cis</i>-{2,6-Bis[(di-<i>tert</i>-
butylphosphanyl)methyl]cyclohexyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}chloridopalladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.339(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9467(2)
_cell_length_b                   14.6159(2)
_cell_length_c                   15.5190(3)
_cell_measurement_reflns_used    14595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.968
_cell_measurement_theta_min      2.219
_cell_volume                     2665.80(8)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2006)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    '<i>CrystalMaker</i> (CrystalMaker, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         9297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                6699
_reflns_number_total             9297
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2700.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237064
_cod_database_fobs_code          2237064