An efficient strategy for improving the luminescent sensing performance of a terbium(iii) metal-organic framework towards multiple substances.
Wang, Xiaoning; Li, Jia-Luo; Jiang, Chenggang; Hu, Peng; Li, Bao; Zhang, Tianle; Zhou, Hong-Cai; Chemical communications (Cambridge, England) 54 (2018) 13271–13274; doi:10.1039/c8cc07369d

data_7122484
_publ_section_title
;
 An efficient strategy for improving the luminescent sensing performance
 of a terbium(iii) metal-organic framework towards multiple substances.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13271
_journal_page_last               13274
_journal_paper_doi               10.1039/c8cc07369d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C96 H82 N24 O32 Tb4'
_chemical_formula_sum            'C96 H82 N24 O32 Tb4'
_chemical_formula_weight         2719.53
_chemical_name_systematic        Tb1
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-05-17 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.886(4)
_cell_length_b                   32.064(6)
_cell_length_c                   25.879(5)
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2080
_cell_measurement_theta_min      2.8800
_cell_volume                     15203(6)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            47274
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.777
_diffrn_reflns_theta_min         1.111
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       plate
_exptl_crystal_F_000             5368
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         10.848
_refine_diff_density_min         -4.218
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1404
_refine_ls_number_reflns         47274
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.1148
_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^)+(0.1388P)^2^+415.1311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2914
_refine_ls_wR_factor_ref         0.2919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45840
_reflns_number_total             47274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07369d2.cif
_cod_data_source_block           p_sq_sq_d
_cod_depositor_comments          'Adding full bibliography for 7122484.cif.'
_cod_database_code               7122484
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C9-C10 = C10-C11 = C11-C12 = C12-C13 = C13-C14 = C14-C9
 1.45 with sigma of 0.02
 C9-C11 = C10-C12 = C11-C13 = C12-C14 = C13-C9 = C14-C10
 2.45 with sigma of 0.02
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C2
 1.45 with sigma of 0.02
 C2-C4 = C3-C5 = C4-C6 = C5-C7 = C6-C2 = C7-C3
 2.45 with sigma of 0.02
 N3-C16 = C16-N1 = N1-N2 = N2-C15 = C15-N3
 1.38 with sigma of 0.01
 N3-N1 = C16-N2 = N1-C15 = N2-N3
 2.2 with sigma of 0.02
 C48-N12
 2.5 with sigma of 0.02
 N12-C47
 2.5 with sigma of 0.02
 N11-C48 = C48-N10 = N10-N9 = N9-C47 = C47-N11
 1.38 with sigma of 0.01
 N11-N10 = C48-N9 = N10-C47 = N9-N11 = C47-C48
 2.2 with sigma of 0.02
 N7-C31 = C31-N5 = N5-N6 = N6-C32 = C32-N7
 1.38 with sigma of 0.01
 N7-N5 = C31-N6 = N5-C32 = N6-N7 = C32-C31
 2.2 with sigma of 0.02
 H16-H31a_$1
 1.95 with sigma of 0.01
3. Restrained planarity
 N9, N10, C47, N11, C48
 with sigma of 0.1
 C9, C14, C13, C12, C11, C10
 with sigma of 0.1
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
 N1, N2, C15, N3, C16
 with sigma of 0.1
4. Rigid bond restraints
 N9, N10, C47, N11, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C14, C13, C12, C11, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, C15, N3, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N9 \\sim N10 \\sim C47 \\sim N11 \\sim C48: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C9 \\sim C14 \\sim C13 \\sim C12 \\sim C11 \\sim C10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
N1 \\sim N2 \\sim C15 \\sim N3 \\sim C16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(N11) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N10)
\\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N9) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C47) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N23) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N16)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
6.a Riding coordinates:
 N9(H9)
6.b Rotating group:
 O27(H27a,H27b), O30(H30a,H30b), O28(H28a,H28b), O26(H26a,H26b), O25(H25a,
 H25b), O29(H29a,H29b), O31(H31a,H31b), O32(H32a,H32b)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C75(H75), C67(H67), C78(H78), C30(H30), C27(H27), C74(H74),
 C90(H90), C51(H51), C26(H26), C20(H20), C70(H70), C80(H80), C83(H83), C77(H77),
  C58(H58), C29(H29), C23(H23), C68(H68), C71(H71), C54(H54), C79(H79),
 C52(H52), C94(H94), N22(H22), C55(H55), C22(H22a), C93(H93), N17(H17),
 C91(H91), C84(H84), C59(H59), C62(H62), C45(H45), C86(H86), C39(H39), C31(H31),
  C32(H32), C43(H43), C96(H96), C42(H42), C46(H46), C87(H87), N6(H6), C95(H95),
 N13(H13), C35(H35), C3(H3), C61(H61), N2(H2), C16(H16), C47(H47), C48(H48),
 C64(H64), C63(H63), C38(H38), C4(H4), C15(H15), C7(H7), C6(H6a), C10(H10),
 C13(H13a), C14(H14), C11(H11), C36(H36)
6.d Fitted pentagon refined as free rotating group:
 N11(C47,N9,N10,C48)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20