Cross-Coupling Catalysis by an Anionic Palladium Complex
Schroeter, Felix; Soellner, Johannes; Strassner, Thomas; ACS Catalysis 7 (2017) 3004–; doi:10.1021/acscatal.6b03655

data_4516729
_publ_section_title
;
 Cross-Coupling Catalysis by an Anionic Palladium Complex
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              3004
_journal_paper_doi               10.1021/acscatal.6b03655
_journal_volume                  7
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H36 N, C2 H6 Cl3 O Pd S'
_chemical_formula_sum            'C18 H42 Cl3 N O Pd S'
_chemical_formula_weight         533.34
_chemical_melting_point          349
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.133(4)
_cell_length_b                   21.693(2)
_cell_length_c                   12.682(5)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    198
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     2512.6(15)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction
;
'EvalCCD (Duisenberg et al., 2003)'
;
_computing_molecular_graphics
;
'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), 
MERCURY (van de Streek, J. 2006)'
;
_computing_publication_material
;
'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
;
_computing_structure_refinement
;
'SHELXL-2014 (Sheldrick, 2014)'
;
_computing_structure_solution
;
'SIR92 (Altomare et al., 1994)'
;
_diffrn_ambient_temperature      198
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42035
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.624
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0080P)^2^+3.2539P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3739
_reflns_number_total             4581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs6b03655_si_003.cif
_cod_data_source_block           str652-FS399
_cod_database_code               4516729