The Structure of Self-Assembled Multilayers with Polyoxometalate Nanoclusters
Shaoqin Liu; Dirk G. Kurth; Bjoern Bredenkötter; Dirk Volkmer; Journal of the American Chemical Society 124 (2002) 12279–12287; doi:10.1021/ja026946l

data_4115196
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       dirk.volkmer@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Dr. D. Volkmer'
_publ_contact_author_phone       '49 521 106 6142'
_publ_section_title
;
 The Structure of Self-Assembled Multilayers with Polyoxometalate
 Nanoclusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12279
_journal_page_last               12287
_journal_paper_doi               10.1021/ja026946l
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'Co4 H128 Na16 O174 P4 W30'
_chemical_formula_weight         9155.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.9060(10)
_cell_angle_beta                 78.3020(10)
_cell_angle_gamma                61.5710(10)
_cell_formula_units_Z            1
_cell_length_a                   13.6284(8)
_cell_length_b                   13.8525(8)
_cell_length_c                   22.8234(13)
_cell_measurement_temperature    183(2)
_cell_volume                     3687.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34431
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    23.951
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    4.123
_exptl_crystal_description       plate
_exptl_crystal_F_000             4084
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.793
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         15648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.309
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+47.2275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                12836
_reflns_number_total             15648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026946l_s2.cif
_cod_data_source_block           devau
_cod_original_formula_sum        'H128 Co4 Na16 O174 P4 W30'
_cod_database_code               4115196