Reversible switching of the coordination modes of a pyridine-functionalized quinonoid zwitterion; its di- and tetranuclear palladium complexes.
Ghisolfi, Alessio; Waldvogel, Audrey; Routaboul, Lucie; Braunstein, Pierre; Inorganic chemistry 53 (2014) 5515–5526; doi:10.1021/ic500194y

data_4338409
_publ_section_title
;
 Reversible switching of the coordination modes of a
 pyridine-functionalized quinonoid zwitterion; its di- and tetranuclear
 palladium complexes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5515
_journal_page_last               5526
_journal_paper_doi               10.1021/ic500194y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C58 H60 N10 O4 Pd4, 2(C F3 O3 S)'
_chemical_formula_sum            'C60 H60 F6 N10 O10 Pd4 S2'
_chemical_formula_weight         1684.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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
_cell_formula_units_Z            16
_cell_length_a                   31.4152(15)
_cell_length_b                   31.4152(15)
_cell_length_c                   29.3524(14)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.44
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
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_diffrn_reflns_number            171928
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'sealed tube'
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_platon_squeeze_details
;
The residual electron density was assigned to one molecule of the
acetone solvent [1122/32= 35 e per asymmetric unit; one molecule of 
C3H6O1 would give 32 e]. 
;
_refine_diff_density_max         1.487
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_refine_ls_number_reflns         8777
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_refine_ls_restrained_S_all      1.090
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+201.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6284
_reflns_number_total             8777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500194y_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4338406--4338410.cif.'
_cod_original_cell_volume        28968(3)
_cod_database_code               4338409
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-4