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_4317005
_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(C5H8N8S2)4(SiW12O40)](H2O)2'
_chemical_formula_sum            'C20 H36 Cu4 N32 O42 S8 Si W12'
_chemical_formula_weight         4141.74
_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                88.053(2)
_cell_angle_beta                 68.5830(10)
_cell_angle_gamma                64.3260(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3635(13)
_cell_length_b                   13.2905(14)
_cell_length_c                   13.9050(15)
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6400
_cell_measurement_theta_min      2.5094
_cell_volume                     1895.9(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    19.554
_exptl_absorpt_correction_T_max  0.2025
_exptl_absorpt_correction_T_min  0.1854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.799
_refine_diff_density_min         -5.373
_refine_diff_density_rms         0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+536.4481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                5938
_reflns_number_total             6587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100840a_si_002_1.cif
_cod_data_source_block           WXL_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4317005