Two-dimensional viologen-based lanthanide coordination polymers as multi-stimuli responsive materials to light and amines with a fluorescence response.
Wang, Hao; Sun, Xiao-Han; Wang, Tian-Tian; Li, Yu-Xin; Xu, Ying-Ming; Sun, Wen-Bin; Chemical communications (Cambridge, England) 60 (2024) 12413–12416; doi:10.1039/d4cc04356a

data_7133808
_publ_section_title
;
 Two-dimensional viologen-based lanthanide coordination polymers as
 multi-stimuli responsive materials to light and amines with a
 fluorescence response.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12413
_journal_page_last               12416
_journal_paper_doi               10.1039/d4cc04356a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C24 H22 N2 O9 Tb, N O3, 2(H2 O)'
_chemical_formula_sum            'C24 H26 N3 O14 Tb'
_chemical_formula_weight         739.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-21 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6366(3)
_cell_length_b                   18.5358(3)
_cell_length_c                   19.7866(3)
_cell_measurement_reflns_used    26494
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.9380
_cell_measurement_theta_min      4.4040
_cell_volume                     5368.13(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00  42.00   0.50    0.05    --  -39.95  19.00 -60.00  130
  2  \w    -66.00  22.00   0.50    0.05    --  -39.95  57.00-150.00  176
  3  \w   -111.00 -14.00   0.50    0.05    --  -39.95 -57.00  60.00  194
  4  \w     68.00  94.00   0.50    0.05    --   39.95-178.00  90.00   52
  5  \w     84.00 126.00   0.50    0.05    --   39.95-178.00   0.00   84
  6  \w    -12.00 124.00   0.50    0.05    --   39.95  19.00-150.00  272
  7  \w     81.00 125.00   0.50    0.05    --   39.95 178.00 120.00   88
  8  \w   -162.00-108.00   0.50    0.20    --  -94.50 -45.00 -90.00  108
  9  \w   -131.00 -74.00   0.50    0.20    --  -94.50 -77.00 150.00  114
 10  \w    -50.00 -25.00   0.50    0.20    --  -94.50  45.00-180.00   50
 11  \w    -77.00 -25.00   0.50    0.20    --  -94.50 125.00-120.00  104
 12  \w    -60.00 -19.00   0.50    0.20    --  -94.50  77.00  30.00   82
 13  \w    -71.00 -45.00   0.50    0.20    --  -94.50  61.00  30.00   52
 14  \w    -86.00 -24.00   0.50    0.20    --  -94.50 125.00 150.00  124
 15  \w     92.00 178.00   0.50    0.20    --  108.87  45.00   0.00  172
 16  \w     34.00 111.00   0.50    0.20    --  108.87-125.00  90.00  154
 17  \w    104.00 170.00   0.50    0.20    --  108.87  45.00 -30.00  132
 18  \w     95.00 166.00   0.50    0.20    --  108.87 125.00  90.00  142
 19  \w    106.00 178.00   0.50    0.20    --  108.87  30.00-120.00  144
 20  \w     72.00 100.00   0.50    0.20    --  108.87  30.00-120.00   56
 21  \w     36.00  62.00   0.50    0.20    --  108.87 -61.00-120.00   52
 22  \w     29.00  89.00   0.50    0.20    --  108.87 -94.00 120.00  120
 23  \w     47.00 110.00   0.50    0.20    --  108.87-125.00  60.00  126
 24  \w     73.00 111.00   0.50    0.20    --  108.87-125.00 -90.00   76
 25  \w     34.00  59.00   0.50    0.20    --  108.87 -61.00 120.00   50
 26  \w    135.00 161.00   0.50    0.20    --  108.87 125.00-150.00   52
 27  \w     77.00 105.00   0.50    0.20    --  108.87 -94.00-120.00   56
 28  \w     37.00  62.00   0.50    0.20    --  108.87 -77.00 120.00   50
 29  \w     69.00 100.00   0.50    0.20    --  108.87 -77.00 120.00   62
 30  \w     80.00 116.00   0.50    0.20    --  108.87  45.00 -60.00   72
 31  \w     99.00 132.00   0.50    0.20    --  108.87-153.00-131.02   66
 32  \w     53.00  84.00   0.50    0.20    --  108.87-153.00-131.02   62
 33  \w     34.00  71.00   0.50    0.20    --  108.87 -61.00-150.00   74
 34  \w    128.00 162.00   0.50    0.20    --  108.87  45.00  90.00   68
 35  \w     63.00 111.00   0.50    0.20    --  108.87-125.00  30.00   96
 36  \w    104.00 155.00   0.50    0.20    --  108.87 125.00-180.00  102
 37  \w     65.00 111.00   0.50    0.20    --  108.87-125.00   0.00   92
 38  \w     98.00 124.00   0.50    0.20    --  108.87 125.00-150.00   52
 39  \w     83.00 108.00   0.50    0.20    --  108.87  45.00  90.00   50
 40  \w     46.00  71.00   0.50    0.20    --  108.87 -61.00 -90.00   50
 41  \w    120.00 175.00   0.50    0.20    --  108.87  45.00 -60.00  110
 42  \w     36.00 107.00   0.50    0.20    --  108.87-109.00 123.28  142
 43  \w     37.00 107.00   0.50    0.20    --  108.87-102.00-125.12  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0197965000
_diffrn_orient_matrix_UB_12      0.0597480000
_diffrn_orient_matrix_UB_13      0.0521079000
_diffrn_orient_matrix_UB_21      0.0631076000
_diffrn_orient_matrix_UB_22      0.0378837000
_diffrn_orient_matrix_UB_23      -0.0512308000
_diffrn_orient_matrix_UB_31      -0.0818789000
_diffrn_orient_matrix_UB_32      0.0435986000
_diffrn_orient_matrix_UB_33      -0.0269020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.451
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+6.3103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4221
_reflns_number_total             4917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04356a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7133807--7133808.cif.'
_cod_database_code               7133808
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N'
_shelx_estimated_absorpt_t_max   0.342
_shelx_estimated_absorpt_t_min   0.342
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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,H) groups
2. Restrained distances
 N3-O3 = N3-O7
 1.25 with sigma of 0.02
 N3-O13
 1.24 with sigma of 0.02
 N2-O15 = N2-O17
 1.25 with sigma of 0.02
 N2-O2
 1.24 with sigma of 0.02
 N3-O3 \\sim N3-O13 \\sim N3-O7
 with sigma of 0.02
 O3-O13 \\sim O13-O7 \\sim O7-O3
 with sigma of 0.04
 N2-O15 \\sim N2-O2 \\sim N2-O17
 with sigma of 0.02
 O15-O2 \\sim O2-O17 \\sim O17-O15
 with sigma of 0.04
3. Restrained planarity
 N3, O3, O13, O7
 with sigma of 0.1
 N2, O15, O2, O17
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3 \\sim O3 \\sim O13 \\sim O7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O13 \\sim N3 \\sim O7 \\sim O3: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
N2 \\sim O15 \\sim O2 \\sim O17: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O13) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N3, O3, O13, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, N3, O3, O7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 N2, O15, O2, O17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, N2, O15, O2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
6. Others
 Fixed Sof: N3(0.5) O3(0.5) O13(0.5) O7(0.5) N2(0.5) O15(0.5) O2(0.5) O17(0.5)
 O5(0.5) H5C(0.5) H5D(0.5) O9(0.5) H9C(0.5) H9D(0.5) O11(0.5) H11C(0.5)
 H11D(0.5) O19(0.5) H19A(0.5) H19B(0.5)
7.a Riding coordinates:
 O18(H18A,H18B), O5(H5C,H5D), O9(H9C,H9D), O11(H11C,H11D), O19(H19A,H19B)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C5(H5A,H5B), C11(H11A,H11B), C23(H23A,H23B)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C18(H18), C22(H22), C24(H24), C3(H3), C13(H13), C7(H7),
 C2(H2), C17(H17), C19(H19), C21(H21)
;
_shelx_res_checksum              84460
_shelx_hkl_checksum              61130
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.394
_oxdiff_exptl_absorpt_empirical_full_min 0.713