Syntheses, Structures, photoelectric properties and photocatalysis of iodobismuthate hybrids with lanthanide complex cations
Zhang, Jiahua; Yang, Xiao; Ren, Taohong; Jia, Dingxian; Dalton Transactions  (2023) –; doi:10.1039/D3DT00490B

data_7712845
_publ_section_title
;
 Syntheses, Structures, photoelectric properties and photocatalysis of
 iodobismuthate hybrids with lanthanide complex cations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00490B
_journal_year                    2023
_chemical_formula_sum            'C48 H112 Bi4 I18 N16 O16 Tb2'
_chemical_formula_weight         4607.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.178(13)
_cell_length_b                   22.45(2)
_cell_length_c                   33.98(3)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.35
_cell_volume                     11533(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Brucker D& Quest'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            188114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.624
_exptl_absorpt_coefficient_mu    12.159
_exptl_absorpt_correction_T_max  0.1947
_exptl_absorpt_correction_T_min  0.1214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.149
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         20277
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+817.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17049
_reflns_number_total             20277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00490b2.cif
_cod_data_source_block           mo_b20210619b_0m
_cod_original_cell_volume        11534(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712845
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.195
_shelx_res_checksum              55268