Two viologen-based photoluminescent compounds: excitation-wavelength-dependent and photoirradiation-time-dependent photoluminescent switches
Liu, Qing; Liu, Lu; Yu, Cao-Ming; Li, Pei-Xin; Guo, Guo-Cong; CrystEngComm 23 (2021) 3856–3860; doi:10.1039/D1CE00072A

data_7242757
_publ_section_title
;
 Two viologen-based photoluminescent compounds:
 excitation-wavelength-dependent and photoirradiation-time-dependent
 photoluminescent switches
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3856
_journal_page_last               3860
_journal_paper_doi               10.1039/D1CE00072A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C18 H11 Cd Cl N2 O4, H2 O'
_chemical_formula_sum            'C18 H13 Cd Cl N2 O3.75'
_chemical_formula_weight         465.15
_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             2020-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.483(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4911(4)
_cell_length_b                   7.5672(2)
_cell_length_c                   17.2289(5)
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    300.49(10)
_cell_measurement_theta_max      28.9570
_cell_measurement_theta_min      2.4100
_cell_volume                     1891.95(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_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      air
_diffrn_ambient_temperature      300.49(10)
_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 0.799
_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    -39.00  45.00   0.50    0.12    --   10.36 -85.00  71.00  168
  2  \w    -11.00  54.00   0.50    0.12    --   10.36 -99.00   0.00  130
  3  \w    -42.00  -9.00   0.50    0.12    --   10.36 -19.00-180.00   66
  4  \w     -3.00  27.00   0.50    0.12    --  -11.46 -99.00 -90.00   60
  5  \w      8.00  34.00   0.50    0.12    --  -11.46 -99.00 -60.00   52
  6  \w    -50.00  36.00   0.50    0.12    --  -11.46  85.00-169.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394225000
_diffrn_orient_matrix_UB_12      0.0548887000
_diffrn_orient_matrix_UB_13      0.0158522000
_diffrn_orient_matrix_UB_21      0.0262043000
_diffrn_orient_matrix_UB_22      -0.0621608000
_diffrn_orient_matrix_UB_23      -0.0132520000
_diffrn_orient_matrix_UB_31      -0.0122156000
_diffrn_orient_matrix_UB_32      0.0437021000
_diffrn_orient_matrix_UB_33      -0.0387738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.357
_diffrn_reflns_theta_min         2.421
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       Plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.938
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3496
_reflns_number_total             4158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00072a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242756--7242757.cif.'
_cod_database_code               7242757
_shelxl_version_number           2013-2
_diffrn_oxdiff_digest_frames
;
01c30b391bfadfe8529de5e2ea63ea7ecf00648d978
;
_diffrn_oxdiff_digest_hkl
;
01af0a42b847256aa6008bdb5c71a390b9a7d4
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C18(H18), C5(H5), C15(H15), C10(H10), C9(H9), C7(H7),
 C8(H8), C2(H2), C1(H1)
;
_shelx_res_checksum              91453
_shelx_hkl_checksum              96181
_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.792