Salt-Templated Mesoporous Solids Comprised of Interlinked Polyoxovanadate Clusters
Wendy L. Queen; Shiou-Jyh Hwu; Shane Reighard; Inorganic Chemistry 49 (2010) 1316–1318; doi:10.1021/ic902283g

data_4314898
_publ_contact_author_address
;Department of Chemistry

Clemson University

Clemson, SC  29634-0973 

USA

;
_publ_contact_author_email       shwu@clemson.edu
_publ_contact_author_name        'Shiou-Jyh Hwu'
_publ_contact_author_phone       864-656-5031
_publ_section_title
;
 Salt-Templated Mesoporous Solids Comprised of Interlinked Polyoxovanadate
 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1316
_journal_page_last               1318
_journal_paper_doi               10.1021/ic902283g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'As2 Cl2.33 Cs3.5 Na1.47 O17 V5'
_chemical_formula_weight         1258.20
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   33.119(4)
_cell_length_b                   33.119(4)
_cell_length_c                   33.119(4)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3732
_cell_measurement_theta_min      2.6801
_cell_volume                     36327(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;

scan:

 Number of images: 109

            Slice: -90.0000 - 90.0000

      Image width: 0.5000

         Exp time: 220.0000

    Rotation axis: Omega

            Omega: 0.0000

              Chi: 45.0000

              Phi: 0.0000

              XTD: 32.1383

           2theta: 4.00

;
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       '\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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14750
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.083
_exptl_absorpt_correction_T_max  0.6427
_exptl_absorpt_correction_T_min  0.4987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             27135
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1330P)^2^+1403.8384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                1069
_reflns_number_total             1563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902283g_si_002_3.cif
_cod_data_source_block           Cs3.50Na1.47(V5O9)(AsO4)2Cl2.33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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_original_cell_volume        36329(7)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'As2 Cl2.33 Cs3.50 Na1.47 O17 V5'
_cod_database_code               4314898