Response to solvent stimulation of terbium-organic framework for photocatalysis CO2 reduction
Lu, Xin; Yao, Zhilong; Yuan, Xiaomin; Wei, Yao; Zhu, Zhihao; Zheng, Hegen; Zhang, Chuan-Lei; Dalton Transactions  (2023) –; doi:10.1039/D3DT01763J

data_7713475
_publ_section_title
;
 Response to solvent stimulation of terbium-organic framework for
 photocatalysis CO2 reduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01763J
_journal_year                    2023
_chemical_formula_sum            'C36 H34 O11 Tb'
_chemical_formula_weight         801.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.9470(10)
_cell_angle_beta                 95.4730(10)
_cell_angle_gamma                93.3720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4513(4)
_cell_length_b                   15.2354(7)
_cell_length_c                   18.4015(8)
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.31
_cell_volume                     2483.35(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18150
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         1.420
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.724
_exptl_transmission_factor_min   0.670
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9268
_reflns_number_total             12291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01763j2.cif
_cod_data_source_block           1_sq
_cod_database_code               7713475
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              51471
_shelx_fab_checksum              78828