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_7239054
_publ_section_title
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 A low-temperature single-source route to an efficient broad-band
 cerium(iii) photocatalyst using a bimetallic polyoxotitanium cage
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_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         'C36 H92 Ce2 Cl2 O20 Ti4 '
_chemical_formula_sum            'C36 H92 Ce2 Cl2 O20 Ti4'
_chemical_formula_weight         1387.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9651(6)
_cell_length_b                   19.4670(12)
_cell_length_c                   12.9495(7)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.9180
_cell_measurement_theta_min      2.2752
_cell_volume                     3014.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18283
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.5868
_exptl_absorpt_correction_T_min  0.4610
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0336P)^2^+5.0651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                4250
_reflns_number_total             5274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41524d.txt
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239054