Structure, stability and photocatalytic H2 production by Cr-, Mn-, Fe-, Co-, and Ni-substituted decaniobate clusters.
Son, Jung-Ho; Wang, Jiarui; Casey, William H.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17928–17933; doi:10.1039/c4dt02020k

data_7031896
_publ_section_title
;
 Structure, stability and photocatalytic H2 production by Cr-, Mn-, Fe-,
 Co-, and Ni-substituted decaniobate clusters.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17928
_journal_page_last               17933
_journal_paper_doi               10.1039/c4dt02020k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'Co Nb9 O28, 7(C4 H12 N), 25 (H2O)'
_chemical_formula_sum            'C28 H72 Co N7 Nb9 O53'
_chemical_formula_weight         2250.05
_chemical_name_common            'Tetramethylammonium nonaniobocobaltate'
_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                 104.0260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.543(2)
_cell_length_b                   13.8124(12)
_cell_length_c                   23.383(2)
_cell_measurement_reflns_used    9070
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.47
_cell_volume                     8003.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      88(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         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            126087
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4436
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.481
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         24416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+83.1099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                17592
_reflns_number_total             24416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02020k2.cif
_cod_data_source_block           TMA-CoNb9
_cod_depositor_comments
'Adding full bibliography for 7031894--7031896.cif.'
_cod_original_cell_volume        8003.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031896