Multifunctional Zn-Ln (Ln = Eu and Tb) heterometallic metal-organic frameworks with highly efficient I<sub>2</sub> capture, dye adsorption, luminescence sensing and white-light emission.
Gao, Wei; Wei, Han; Wang, Cui-Li; Liu, Jie-Ping; Zhang, Xiu-Mei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11619–11630; doi:10.1039/d1dt01968f

data_7707882
_publ_section_title
;
 Multifunctional Zn-Ln (Ln = Eu and Tb) heterometallic metal-organic
 frameworks with highly efficient I<sub>2</sub> capture, dye adsorption,
 luminescence sensing and white-light emission.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11619
_journal_page_last               11630
_journal_paper_doi               10.1039/d1dt01968f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H63 Tb2 N21 O24 Zn3, 4(C4 H9 N O)'
_chemical_formula_sum            'C72 H99 N25 O28 Tb2 Zn3'
_chemical_formula_weight         2276.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6906(14)
_cell_length_b                   21.4770(18)
_cell_length_c                   27.783(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.18
_cell_volume                     9362.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46720
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
; 
 Flack x determined using 5917 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         18935
_refine_ls_number_restraints     1925
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0891P)^2^+7.0420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                15602
_reflns_number_total             18935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01968f2.cif
_cod_data_source_block           gw_38_0m_a
_cod_depositor_comments
'Adding full bibliography for 7707881--7707882.cif.'
_cod_original_cell_volume        9362.5(14)
_cod_database_code               7707882
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              94385
_shelx_hkl_checksum              78482