Turn off Luminescence Sensing, White – Light Emission and Magnetic studies on Two-Dimensional Lanthanide MOFs
Natarajan, Srinivasan; Sutter, Jean-Pascal; Manna, Krishna; Dalton Transactions  (2023) –; doi:10.1039/D3DT01882B

data_7714477
_publ_section_title
;
 Turn off Luminescence Sensing, White -- Light Emission and Magnetic
 studies on Two-Dimensional Lanthanide MOFs
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01882B
_journal_year                    2023
_chemical_formula_moiety         '2(C31 H20 Gd N2 O9), (C3 H7 N1 O1)'
_chemical_formula_sum            'C65 H47 Gd2 N5 O19'
_chemical_formula_weight         1516.57
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                82.110(2)
_cell_angle_beta                 89.574(2)
_cell_angle_gamma                71.204(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0863(7)
_cell_length_b                   11.5113(7)
_cell_length_c                   12.3707(7)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.64
_cell_volume                     1479.24(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III for windows'
_computing_publication_material  'WinGX suite of programs'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.127
_diffrn_reflns_theta_max         25.127
_diffrn_reflns_theta_min         1.663
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1561 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8088.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.063
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0390P)^2^+5.8662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4565
_reflns_number_total             5291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01882b2.cif
_cod_data_source_block           3a
_cod_database_code               7714477
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              84368