Luminescence tuning and sensing properties of stable 2D lanthanide metal‒organic frameworks built with symmetrical flexible tricarboxylic acid ligands containing ether oxygen bonds
Wang, Jiao-Min; Zhang, Peng-Feng; Cheng, Jian-Guo; Wang, Yao; Ma, Lu-Lu; Yang, Guo-Ping; Wang, Yao-Yu; CrystEngComm 23 (2021) 411–418; doi:10.1039/D0CE01528H

data_7241786
_publ_section_title
;
 Luminescence tuning and sensing properties of stable 2D lanthanide
 metal--organic frameworks built with symmetrical flexible tricarboxylic
 acid ligands containing ether oxygen bonds
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              411
_journal_page_last               418
_journal_paper_doi               10.1039/D0CE01528H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H19 O10 Tb, H O'
_chemical_formula_sum            'C23 H20 O11 Tb'
_chemical_formula_weight         631.31
_chemical_name_systematic        Tb
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.370(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.108(3)
_cell_length_b                   8.4565(17)
_cell_length_c                   16.414(3)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    200
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2
_cell_volume                     2155.9(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.560
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0144P)^2^+3.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             3942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01528h2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7241784--7241786.cif.'
_cod_original_cell_volume        2155.9(8)
_cod_database_code               7241786
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 C23(H9B)
2.b Free rotating group:
 O11(H11)
2.c Rotating group:
 O9(H9A), O10(H10A,H10B)
2.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
2.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C17(H17),
 C19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'