(Acetato-κ^2^<i>O</i>,<i>O</i>')[2'-(di-<i>tert</i>-butylphosphanyl)-1,1'-biphenyl-κ^2^<i>P</i>,<i>C</i>^2^]palladium(II)
Arderne, Charmaine; Holzapfel, Cedric W.; Acta Crystallographica Section E 68 (2012) m1308–; doi:10.1107/S1600536812040068

data_2236666
_publ_section_title
;
 (Acetato-\k^2^<i>O</i>,<i>O</i>')[2'-(di-<i>tert</i>-butylphosphanyl)-1,1'-biphenyl-\k^2^<i>P</i>,<i>C</i>^2^]palladium(II)
;
_journal_coeditor_code           TK5150
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1308
_journal_paper_doi               10.1107/S1600536812040068
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C2 H3 O2) (C20 H26 P)]'
_chemical_formula_moiety         'C22 H29 O2 P Pd'
_chemical_formula_sum            'C22 H29 O2 P Pd'
_chemical_formula_weight         462.82
_chemical_name_systematic
;
(Acetato-\k^2^<i>O</i>,<i>O</i>')[2'-(di-<i>tert</i>-butylphosphanyl)-1,1'-
biphenyl-\k^2^<i>P</i>,<i>C</i>^2^]palladium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.800(3)
_cell_length_b                   14.2392(4)
_cell_length_c                   14.7772(5)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.49
_cell_volume                     2062.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and\w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24048
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.7898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(AXSCALE; Bruker, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details nd
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0177P)^2^+0.2811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0342
_reflns_number_gt                5077
_reflns_number_total             5179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5150.cif
_cod_data_source_block           I
_cod_database_code               2236666
_cod_database_fobs_code          2236666