Luminescent and magnetic [TbEu] 2D Metal-Organic Frameworks
Bartolomé, Elena; Arauzo, Ana; Fuertes, Sara; Navarro-Spreafica, Laura; Sevilla, Pablo; Fernández-Cortés, Helena; Settineri, Nicholas S.; Teat, Simon; Sañudo, E. Carolina; Dalton Transactions  (2023) –; doi:10.1039/D3DT00367A

data_7712967
_publ_section_title
;
 Luminescent and magnetic [TbEu] 2D Metal-Organic Frameworks
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00367A
_journal_year                    2023
_chemical_formula_sum            'C16 H13 Eu0.6 O6 Tb0.4'
_chemical_formula_weight         456.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.030(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3636(13)
_cell_length_b                   12.6892(10)
_cell_length_c                   7.2847(6)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      3.08
_cell_volume                     1484.7(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9316
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.090
_diffrn_reflns_theta_max         24.090
_diffrn_reflns_theta_min         1.300
_diffrn_source                   'Advanced Light Source, beamline 12.2.1'
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1824
_reflns_number_total             2169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00367a2.cif
_cod_data_source_block           LNS008_EuTb_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H13 Eu0.60 O6 Tb0.40'
_cod_database_code               7712967
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.5438
_shelx_estimated_absorpt_t_max   0.7458
_shelx_res_checksum              9420