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_7057511
_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 La2 N2 O46 Ti6'
_chemical_formula_weight         2375.03
_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                106.086(4)
_cell_angle_beta                 90.174(4)
_cell_angle_gamma                94.037(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6585(5)
_cell_length_b                   21.7777(10)
_cell_length_c                   24.1796(12)
_cell_measurement_reflns_used    12431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.0
_cell_volume                     5882.5(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
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_diffrn_reflns_number            66241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.901
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12980
_reflns_number_total             21132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02247j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7057511--7057512.cif.'
_cod_database_code               7057511
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.800