Palladium(II) Complexes of 1,2,4-Triazole-BasedN-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity
Turek, Jan; Panov, Illia; Semler, Miloslav; Štěpnička, Petr; De Proft, Frank; Padělková, Zdeňka; Růžička, Aleš; Organometallics 33 (2014) 3108–; doi:10.1021/om500342z

data_4083608
_publ_section_title
;
 Palladium(II) Complexes of 1,2,4-Triazole-BasedN-Heterocyclic Carbenes:
 Synthesis, Structure, and Catalytic Activity
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3108
_journal_paper_doi               10.1021/om500342z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C42 H48 N6 O6 Pd'
_chemical_formula_sum            'C42 H48 N6 O6 Pd'
_chemical_formula_weight         839.26
_chemical_name_systematic
;
 ?
;
_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                89.362(4)
_cell_angle_beta                 68.660(4)
_cell_angle_gamma                72.578(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5100(7)
_cell_length_b                   10.0250(6)
_cell_length_c                   12.0860(6)
_cell_measurement_reflns_used    10119
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1
_cell_volume                     1017.79(12)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.801
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9231
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         4.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.793
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     262
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     521
_refine_ls_restrained_S_all      1.695
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.1406
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3214
_refine_ls_wR_factor_ref         0.4098
_reflns_number_gt                2452
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500342z_si_002.cif
_cod_data_source_block           4b'
_cod_depositor_comments
'Adding full bibliography for 4083605--4083610.cif.'
_cod_original_cell_volume        1017.79(11)
_cod_database_code               4083608