Water-Soluble Palladium(II) Complexes with Sulfonated N-Heterocyclic Carbenes in Suzuki Cross-Coupling and Hydrodehalogenation Reactions
Garrido, Roberto; Hernández-Montes, Paulo S.; Gordillo, Álvaro; Gómez-Sal, Pilar; López-Mardomingo, Carmen; de Jesús, Ernesto; Organometallics 34 (2015) 1855–; doi:10.1021/om501295b

data_4085680
_publ_section_title
;
 Water-Soluble Palladium(II) Complexes with Sulfonated N-Heterocyclic
 Carbenes in Suzuki Cross-Coupling and Hydrodehalogenation Reactions
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1855
_journal_paper_doi               10.1021/om501295b
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C49 H100 Cl3 N2 Na3 O17 Pd1 S13'
_chemical_formula_sum            'C49 H100 Cl3 N2 Na3 O17 Pd S13'
_chemical_formula_weight         1687.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-07-14T19:14:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.246(10)
_cell_angle_beta                 98.497(10)
_cell_angle_gamma                108.882(10)
_cell_formula_units_Z            2
_cell_length_a                   13.207(3)
_cell_length_b                   17.168(2)
_cell_length_c                   19.774(2)
_cell_measurement_reflns_used    265
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      3.34
_cell_measurement_wavelength     0.71073
_cell_volume                     3957.5(12)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89916
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.205
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         17936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+31.2411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                12580
_reflns_number_total             17936
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om501295b_si_002.cif
_cod_data_source_block           import
_cod_depositor_comments          'Adding full bibliography for 4085680.cif.'
_cod_original_cell_volume        3957.5(11)
_cod_original_formula_sum        'C49 H100 Cl3 N2 Na3 O17 Pd1 S13'
_cod_database_code               4085680