Synthesis of a sterically modulated pyridine‒NHC palladium complex and its reactivity towards ethylene
Khlebnikov, Vsevolod; Meduri, Angelo; Mueller-Bunz, Helge; Milani, Barbara; Albrecht, Martin; New Journal of Chemistry 36 (2012) 1552–; doi:10.1039/c2nj40287d

data_7052920
_publ_section_title
;
 Synthesis of a sterically modulated pyridine--NHC palladium complex and
 its reactivity towards ethylene
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1552
_journal_paper_doi               10.1039/c2nj40287d
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C20 H23 N4 Pd, B F4'
_chemical_formula_sum            'C20 H23 B F4 N4 Pd'
_chemical_formula_weight         512.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.862(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.98977(7)
_cell_length_b                   20.8653(2)
_cell_length_c                   14.1374(1)
_cell_measurement_reflns_used    26656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3765
_cell_measurement_theta_min      2.8794
_cell_volume                     2059.28(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46383
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2378
_exptl_crystal_size_mid          0.2132
_exptl_crystal_size_min          0.1830
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0205P)^2^+1.5510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                4889
_reflns_number_total             5371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2nj40287d.txt
_cod_data_source_block           alb125
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052920