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_7133807
_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 H23 Eu N2 O9, 0.25[], 0.25[]'
_chemical_formula_sum            'C24 H26 Eu N3 O14'
_chemical_formula_weight         732.44
_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
_audit_creation_date             2024-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_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                   14.0075(6)
_cell_length_b                   18.7510(5)
_cell_length_c                   20.4381(5)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0520
_cell_measurement_theta_min      4.4950
_cell_volume                     5368.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -28.00  37.00   1.00   20.00    --    0.00  77.00-150.00   65
  2  \w    -15.00  32.00   1.00   20.00    --    0.00  57.00  30.00   47
  3  \w     22.00  61.00   1.00   65.00    --   54.63-125.00 -30.00   39
  4  \w     34.00 117.00   1.00   65.00    --   54.63  57.00 -30.00   83
  5  \w     33.00 100.00   1.00   65.00    --   54.63  57.00  60.00   67
  6  \w     91.00 118.00   1.00   65.00    --   54.63  57.00  90.00   27
  7  \w     43.00 125.00   1.00   65.00    --  109.26 -50.00  30.00   82
  8  \w     55.00 137.00   1.00   65.00    --  109.26 -77.00 -90.00   82
  9  \w     38.00  66.00   1.00   65.00    --  109.26 -91.00 -90.00   28
 10  \w     41.00 126.00   1.00   65.00    --  109.26 -50.00 120.00   85
 11  \w    133.00 172.00   1.00   65.00    --  109.26  50.00   0.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0475332000
_diffrn_orient_matrix_UB_12      -0.0738843000
_diffrn_orient_matrix_UB_13      -0.0055834000
_diffrn_orient_matrix_UB_21      0.0585001000
_diffrn_orient_matrix_UB_22      0.0263839000
_diffrn_orient_matrix_UB_23      -0.0590071000
_diffrn_orient_matrix_UB_31      0.0800329000
_diffrn_orient_matrix_UB_32      0.0245452000
_diffrn_orient_matrix_UB_33      0.0465674000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12662
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.250
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_min         4.326
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0864P)^2^+7.9634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3256
_reflns_number_total             4805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04356a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133807--7133808.cif.'
_cod_database_code               7133807
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.336
_shelx_estimated_absorpt_t_min   0.303
_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-O12 = N3-O14
 1.25 with sigma of 0.02
 N3-O13
 1.24 with sigma of 0.02
 N3-O12 \\sim N3-O13 \\sim N3-O14
 with sigma of 0.02
 O12-O13 \\sim O13-O14 \\sim O14-O12
 with sigma of 0.04
3. Restrained planarity
 N3, O12, O13, O14
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3 \\sim O12 \\sim O13 \\sim O14: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N3, O12, O13, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O9(H9A,H9B), O10(H10C,H10D), O11(H11C,H11D)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C25(H25A,H25B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23)
;
_shelx_res_checksum              71022
_shelx_hkl_checksum              40996
_platon_squeeze_void_probe_radius 1.20
_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 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.759