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_4341801
_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         'C22 H32 Cl2 N4 Pd, C2 H3 N, Cl O4'
_chemical_formula_sum            'C24 H35 Cl3 N5 O4 Pd'
_chemical_formula_weight         670.32
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   30.0430(18)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.53
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            82044
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         1.356
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0184P)^2^+9.2090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5023054_si_002.cif
_cod_data_source_block           l25609
_cod_database_code               4341801
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-3
_shelx_res_checksum              81935
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