A viologen-based multifunctional Eu-MOF: photo/electro-modulated chromism and luminescence.
Fu, Ting; Wei, Yong-Li; Zhang, Chong; Li, Lin-Ke; Liu, Xiao-Fei; Li, Hai-Yang; Zang, Shuang-Quan; Chemical communications (Cambridge, England) 56 (2020) 13093–13096; doi:10.1039/d0cc06096h

data_7127341
_publ_section_title
;
 A viologen-based multifunctional Eu-MOF: photo/electro-modulated chromism
 and luminescence.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13093
_journal_page_last               13096
_journal_paper_doi               10.1039/d0cc06096h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C22 H21 Eu N4 O13, H2 O'
_chemical_formula_sum            'C22 H23 Eu N4 O14'
_chemical_formula_weight         719.40
_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             2020-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.960(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3413(6)
_cell_length_b                   10.2541(4)
_cell_length_c                   15.7957(4)
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      67.8700
_cell_measurement_theta_min      2.7150
_cell_volume                     2645.26(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_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     17.00  88.00   0.50    1.49    --    0.00  57.00 -60.00  142
  2  \w    -28.00  79.00   0.50    1.49    --    0.00  57.00  30.00  214
  3  \w     17.00  46.00   0.50    1.49    --    0.00  57.00-120.00   58
  4  \w    131.00 187.00   0.50   16.00    --   97.60  61.00-180.00  112
  5  \w    154.00 186.00   0.50   16.00    --   97.60  30.00 150.00   64
  6  \w     18.00 132.00   0.50   16.00    --   97.60 -77.00 -90.00  228
  7  \w     64.00 147.00   0.50   16.00    --   97.60  30.00 150.00  166
  8  \w     11.00 127.00   0.50   16.00    --   97.60 -61.00  60.00  232
  9  \w     75.00 125.00   0.50   16.00    --   97.60  45.00  30.00  100
 10  \w    147.00 172.00   0.50   16.00    --   97.60  45.00  30.00   50
 11  \w     93.00 118.00   0.50   16.00    --   97.60  61.00-180.00   50
 12  \w     10.00 113.00   0.50   16.00    --   97.60 -61.00 -90.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0860107000
_diffrn_orient_matrix_UB_12      0.0219623000
_diffrn_orient_matrix_UB_13      -0.0342476000
_diffrn_orient_matrix_UB_21      -0.0293779000
_diffrn_orient_matrix_UB_22      -0.0525189000
_diffrn_orient_matrix_UB_23      -0.0871566000
_diffrn_orient_matrix_UB_31      -0.0250872000
_diffrn_orient_matrix_UB_32      0.1391297000
_diffrn_orient_matrix_UB_33      -0.0274043000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12074
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         5.093
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.683
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
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    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.574
_refine_diff_density_min         -3.888
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.1031
_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^)+(0.2200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.2942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3784
_reflns_number_total             4848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06096h2.cif
_cod_data_source_block           20190711c2
_cod_depositor_comments          'Adding full bibliography for 7127341.cif.'
_cod_database_code               7127341
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.719
_shelx_estimated_absorpt_t_min   0.619
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.12
_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. Restrained distances
 C4AA-C29 = C30-C29
 1.49 with sigma of 0.01
 C30-C4AA
 2.7 with sigma of 0.01
 O6-C22 = O8-C30
 1.5 with sigma of 0.01
 O7-C29 = O5-C21
 1.4 with sigma of 0.01
 O2W-H2WA = O2W-H2WB
 0.85 with sigma of 0.01
 H2WB-H2WA
 1.4 with sigma of 0.01
3. Restrained planarity
 N2, C23, C24, C25, C26, C27
 with sigma of 0.01
 N3, C15, C16, C17, C18, C19
 with sigma of 0.01
4. Rigid bond restraints
 N3, C15, C16, C17, C18, C19, N2, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, C4AA, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, O6, C21, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N3 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim N2 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O7 \\sim C4AA \\sim C29: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O8 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O8 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C28 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O5 \\sim O6 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Sof(O7)=Sof(H7A)=Sof(O8)=Sof(N2)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=1-FVAR(1)
 Sof(O5)=Sof(H5A)=Sof(O6)=Sof(C18)=Sof(H18)=Sof(N3)=Sof(C17)=Sof(H17)=Sof(C16)=
 Sof(H16)=Sof(C15)=Sof(C19)=Sof(H19)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
7.a Fixed occupancy and ADP/Uiso:
 O2W, H2WA, H2WB, O3, O4, O9, O10, O11, O12, O13, O14, N1, N4, N5, C1, C2, C3
7.b Rotating group:
 O1W(H1WA,H1WB)
7.c Ternary CH refined with riding coordinates:
 C21(H21), C29(H29)
7.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B), C28(H28A,H28B), C4AA(H4AA,H4AB), C30(H30A,H30B)
7.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18),
 C17(H17), C16(H16), C19(H19), C26(H26), C27(H27), C24(H24), C25(H25)
7.f Fitted hexagon refined as free rotating group:
 C18(N3,C17,C16,C15,C19), N2(C26,C27,C23,C24,C25)
7.g Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O7(H7A)
;
_shelx_res_checksum              53638
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.303
_oxdiff_exptl_absorpt_empirical_full_min 0.310