A low-temperature single-source route to an efficient broad-band cerium(iii) photocatalyst using a bimetallic polyoxotitanium cage
Lv, Yaokang; Yao, Mingming; Holgado, Juan Pedro; Roth, Torsten; Steiner, Alexander; Gan, Lihua; Lambert, Richard M.; Wright, Dominic S.; RSC Advances 3 (2013) 13659–; doi:10.1039/c3ra41524d

data_7239055
_publ_section_title
;
 A low-temperature single-source route to an efficient broad-band
 cerium(iii) photocatalyst using a bimetallic polyoxotitanium cage
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              13659
_journal_paper_doi               10.1039/c3ra41524d
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C44 H110 Ce O29 Ti8'
_chemical_formula_sum            'C44 H110 Ce O29 Ti8'
_chemical_formula_weight         1626.64
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 93.994(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.630(4)
_cell_length_b                   23.318(5)
_cell_length_c                   20.732(5)
_cell_measurement_temperature    199(2)
_cell_volume                     7538(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SMART X2S'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22825
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     781
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0566P)^2^+30.0244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                5202
_reflns_number_total             6685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41524d.txt
_cod_data_source_block           a2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239055