Efficient luminescence sensing in two lanthanide metal–organic frameworks with rich uncoordinated Lewis basic sites
Deng, Liming; Zhao, Huihui; Liu, Kang; Ma, Dingxuan; CrystEngComm 23 (2021) 6591–6598; doi:10.1039/D1CE00923K

data_7243369
_publ_section_title
;
 Efficient luminescence sensing in two lanthanide metal--organic
 frameworks with rich uncoordinated Lewis basic sites
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              6591
_journal_page_last               6598
_journal_paper_doi               10.1039/D1CE00923K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H10 N4 O7 Tb'
_chemical_formula_sum            'C15 H10 N4 O7 Tb'
_chemical_formula_weight         517.19
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.681(5)
_cell_angle_beta                 102.242(5)
_cell_angle_gamma                107.250(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2132(5)
_cell_length_b                   9.9550(7)
_cell_length_c                   11.4034(6)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1930
_cell_measurement_theta_min      2.8260
_cell_volume                     834.27(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.5627
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0438338000
_diffrn_orient_matrix_UB_12      -0.0110332000
_diffrn_orient_matrix_UB_13      -0.0637309000
_diffrn_orient_matrix_UB_21      0.0058962000
_diffrn_orient_matrix_UB_22      -0.0707624000
_diffrn_orient_matrix_UB_23      -0.0153389000
_diffrn_orient_matrix_UB_31      -0.0835298000
_diffrn_orient_matrix_UB_32      -0.0304385000
_diffrn_orient_matrix_UB_33      0.0105078000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5814
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0347P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2665
_reflns_number_total             2945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00923k2.cif
_cod_data_source_block           ab-hnsf-09
_cod_depositor_comments
'Adding full bibliography for 7243368--7243369.cif.'
_cod_database_code               7243369
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 O1 Zn1'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O6(H6A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13)
;