Syntheses and Characterizations of Palladium-Based Molecular Triangle/Square Compounds and Hybrid Composites with Polyoxometalates
Kazuhiro Uehara; Ko Kasai; Noritaka Mizuno; Inorganic Chemistry 46 (2007) 2563–2570; doi:10.1021/ic062156r

data_4307671
_publ_contact_author_address
;
Department of Chemistry
University of Glasgow
Glasgow G12 8QQ
Scotland  UK
;
_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
;
Syntheses and Characterizations of Palladium-Based Molecular
Triangle/Square Compounds and Hybrid Composites with Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2563
_journal_page_last               2570
_journal_paper_doi               10.1021/ic062156r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C79 N16 O87.5 Pd4 S7.5 Si2 W24'
_chemical_formula_sum            'C79 N16 O87.5 Pd4 S7.5 Si2 W24'
_chemical_formula_weight         7683.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_audit_creation_date             2006-06-14T00:05:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.0290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4824(3)
_cell_length_b                   49.3372(8)
_cell_length_c                   27.4000(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     26175.8(8)
_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-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
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_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    10.89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14140
_exptl_crystal_size_max          0
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_platon_squeeze_details
;
;
_refine_diff_density_max         3.69
_refine_diff_density_min         -2.175
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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^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.23
_reflns_number_gt                18469
_reflns_number_total             63576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062156rsi20061113_095714.cif
_cod_data_source_block           squeezed
_cod_original_formula_sum        'C79 N16 O87.50 Pd4 S7.50 Si2 W24'
_cod_database_code               4307671