The Conformational Flexibility of the Tetradentate Ligand (tBu)N4 is Essential for the Stabilization of ((tBu)N4)Pd(III) Complexes.
Khusnutdinova, Julia R.; Rath, Nigam P.; Mirica, Liviu M.; Inorganic chemistry  (2014) 141126065928000–; doi:10.1021/ic5023054

data_4341798
_publ_section_title
;
 The Conformational Flexibility of the Tetradentate Ligand (tBu)N4 is
 Essential for the Stabilization of ((tBu)N4)Pd(III) Complexes.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126065928000
_journal_paper_doi               10.1021/ic5023054
_journal_year                    2014
_chemical_formula_moiety         'C26 H38 N6 Pd, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H38 F6 N6 O6 Pd S2'
_chemical_formula_weight         839.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.380(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.3529(9)
_cell_length_c                   19.2998(11)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.84
_cell_measurement_theta_min      2.21
_cell_volume                     3488.5(3)
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            165434
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         43.096
_diffrn_reflns_theta_min         1.635
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2012/1'
_exptl_crystal_colour            blue
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_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1712
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_refine_diff_density_max         1.577
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         25736
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+4.5297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0904
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_reflns_number_total             25736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5023054_si_002.cif
_cod_data_source_block           l27109
_cod_database_code               4341798
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-3
_shelx_res_checksum              37598
_shelx_hkl_checksum              77599