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_4307668
_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
;
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         'C44 N11 O24.50 Pd2 S6 W3'
_chemical_formula_sum            'C44 N11 O24.5 Pd2 S6 W3'
_chemical_formula_weight         2023.26
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-06-14T12:46:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4639(8)
_cell_length_b                   29.9390(6)
_cell_length_c                   15.0871(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     15567.1(6)
_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_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_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       45
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10154
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    5.101
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         5.384
_refine_diff_density_min         -2.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         10154
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.32
_reflns_number_gt                4377
_reflns_number_total             10154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062156rsi20061113_095632.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C44 N11 O24.50 Pd2 S6 W3'
_cod_database_code               4307668