Synthesis and Characterization of Molecular Hexagons and Rhomboids and Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular Hexagons
Kazuhiro Uehara; Takamichi Oishi; Takayuki Hirose; Noritaka Mizuno; Inorganic Chemistry 52 (2013) 11200–11209; doi:10.1021/ic401428v

data_4336197
_publ_contact_author_address
;
Department of Applied Chemistry, School of Engineering,
The University of Tokyo,
7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-7220
_publ_contact_author_name        'Noritaka Mizuno'
_publ_contact_author_phone       +81-3-5841-7272
_publ_section_title
;
 Synthesis and Characterization of Molecular Hexagons and Rhomboids and
 Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular
 Hexagons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11200
_journal_page_last               11209
_journal_paper_doi               10.1021/ic401428v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C92 H62 N4 O38 P4 Pd2 W12'
_chemical_formula_sum            'C92 H62 N4 O38 P4 Pd2 W12'
_chemical_formula_weight         4374.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2013-05-27T10:41:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.5000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   57.0002(8)
_cell_length_b                   17.0179(3)
_cell_length_c                   34.8057(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     28474.9(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       79
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_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    10.001
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       prism
_exptl_crystal_F_000             15888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.821
_refine_diff_density_min         -6.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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