Bite-angle bending as a key for understanding group-10 metal reactivity of d10-[M(NHC)2] complexes with sterically modest NHC ligands
Hering, Florian; Nitsch, Jörn; Paul, Ursula; Steffen, Andreas; Bickelhaupt, F. Matthias; Radius, Udo; Chem. Sci. 6 (2015) 1426–; doi:10.1039/C4SC02998D

data_1518358
_publ_section_title
;
 Bite-angle bending as a key for understanding group-10 metal reactivity
 of d10-[M(NHC)2] complexes with sterically modest NHC ligands
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1426
_journal_paper_doi               10.1039/C4SC02998D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C18 H32 N4 Pd'
_chemical_formula_weight         410.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-19 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.210(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5147(10)
_cell_length_b                   8.7236(9)
_cell_length_c                   12.2763(13)
_cell_measurement_reflns_used    8460
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.87
_cell_volume                     1012.98(18)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         26.150
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_exptl_absorpt_coefficient_mu    0.921
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0349P)^2^+0.4323P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1775
_reflns_number_total             2018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02998d2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 1518358--1518359.cif.'
_cod_database_code               1518358
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.955
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_shelx_res_checksum              66802