Hydrogen Bonding Behavior of Amide-Functionalized α-Diimine Palladium Complexes
Zhai, Feng; Jordan, Richard F.; Organometallics 33 (2014) 7176–; doi:10.1021/om500978n

data_4084935
_publ_section_title
;
 Hydrogen Bonding Behavior of Amide-Functionalized \a-Diimine Palladium
 Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7176
_journal_paper_doi               10.1021/om500978n
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C31 H44 Cl8 N4 O2 Pd'
_chemical_formula_weight         894.70
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 110.720(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.407(7)
_cell_length_b                   11.594(4)
_cell_length_c                   17.802(6)
_cell_measurement_temperature    200(2)
_cell_volume                     3940(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37882
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4882
_reflns_number_total             7192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500978n_si_002.cif
_cod_data_source_block           6c-anti.3CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 4084931--4084938.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4084935