Application of Tetrazole-Functionalized Thioethers with Different Spacer Lengths in the Self-Assembly of Polyoxometalate-Based Hybrid Compounds
Xiuli Wang; Hailiang Hu; Aixiang Tian; Hongyan Lin; Jin Li; Inorganic Chemistry 49 (2010) 10299–10306; doi:10.1021/ic100840a

data_4317007
_publ_section_title
;
 Application of Tetrazole-Functionalized Thioethers with Different Spacer
 Lengths in the Self-Assembly of Polyoxometalate-Based Hybrid Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10299
_journal_page_last               10306
_journal_paper_doi               10.1021/ic100840a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[Cu4(C9H16N8S2)4(SiW12O40)]'
_chemical_formula_sum            'C36 H64 Cu4 N32 O40 S8 Si W12'
_chemical_formula_weight         4330.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.600(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.294(2)
_cell_length_b                   25.171(4)
_cell_length_c                   13.626(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4412.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22112
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    16.810
_exptl_absorpt_correction_T_max  0.2376
_exptl_absorpt_correction_T_min  0.1740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996 '
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    3.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.864
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5328
_reflns_number_total             7844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100840a_si_002_3.cif
_cod_data_source_block           WXL_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317007