A tellurium-substituted Lindqvist-type polyoxoniobate showing high H2 evolution catalyzed by tellurium nanowires via photodecomposition
Jung-Ho Son; Jiarui Wang; Frank E. Osterloh; Ping Yu; William H. Casey; Chem.Commun. 50 (2014) 836–; doi:10.1039/c3cc47001f

data_7110248
_publ_section_title
;
 A tellurium-substituted Lindqvist-type polyoxoniobate showing high H2
 evolution catalyzed by tellurium nanowires via photodecomposition
;
_journal_name_full               Chem.Commun.
_journal_page_first              836
_journal_paper_doi               10.1039/c3cc47001f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'H2TeNb5O19, 5(C4H12N) 20(H2O)'
_chemical_formula_sum            'C20 H94 N5 Nb5 O39.25 Te'
_chemical_formula_weight         1625.15
_chemical_name_common
'tetramethylammonium pentaniobotellurate hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.4750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.8700(15)
_cell_length_b                   8.4954(4)
_cell_length_c                   21.9238(10)
_cell_measurement_reflns_used    7690
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.02
_cell_volume                     5909.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31567
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.4777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+9.4442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                6250
_reflns_number_total             6782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47001f.txt
_cod_data_source_block           TMA5-H2TeNb5O19
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110248