Lanthanide‒titanium-oxalate clusters and their degradation products, photocurrent response and photocatalytic behaviours
Luo, Wen; Hou, Jin-Le; Zou, Dan-Hong; Cui, Li-Na; Zhu, Qin-Yu; Dai, Jie; New Journal of Chemistry 42 (2018) 11629–; doi:10.1039/C8NJ02247J

data_7057512
_publ_section_title
;
 Lanthanide--titanium-oxalate clusters and their degradation products,
 photocurrent response and photocatalytic behaviours
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11629
_journal_paper_doi               10.1039/C8NJ02247J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C74 H156 Ce2 N2 O46 Ti6'
_chemical_formula_weight         2377.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                105.4150(10)
_cell_angle_beta                 90.3820(10)
_cell_angle_gamma                94.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3596(6)
_cell_length_b                   21.1998(12)
_cell_length_c                   23.9317(13)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.6
_cell_volume                     5536.4(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28280
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.883
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         19365
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+27.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14081
_reflns_number_total             19365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02247j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057511--7057512.cif.'
_cod_database_code               7057512
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.829