Unusual Behaviour of Donor-Acceptor Stenhouse Adducts (DASA) in Confined Space of a Water Soluble PdII8 Molecular Vessel.
Saha, Rupak; Devaraj, Anthonisamy; Bhattacharyya, Soumalya; Das, Soumik; Zangrando, Ennio; Mukherjee, Partha Sarathi; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b03924

data_4127261
_publ_section_title
;
 Unusual Behaviour of Donor-Acceptor Stenhouse Adducts (DASA) in Confined
 Space of a Water Soluble PdII8 Molecular Vessel.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b03924
_journal_year                    2019
_chemical_formula_moiety
'C144 H200 N48 Pd8, 12(F6 P), 4(C2 H6 O S), 4(N O3), 12(O)'
_chemical_formula_sum            'C152 H224 F72 N52 O28 P12 Pd8 S4'
_chemical_formula_weight         5946.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-P 4bc'
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_symmetry_space_group_name_Hall  '-P 4bc'
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_cell_angle_gamma                90
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_cell_length_c                   14.630(3)
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_cell_measurement_theta_min      0.8
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'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
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_computing_structure_solution    'SHELX2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_min       -45
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_diffrn_reflns_number            75728
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         0.849
_diffrn_source                   'Elettra Synchrotron, Trieste (Italy)'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.209
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.240
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_refine_ls_number_reflns         21028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03924_si_002.cif
_cod_data_source_block           MV
_cod_depositor_comments
;

2021-04-11
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        16332(6)
_cod_database_code               4127261
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