Viologen-derived material showing photochromic, visually oxygen responsive, and photomodulated luminescence behaviors
Li, Zhao-Hao; Xue, Li-Ping; Mu, Yun-Jing; Zhao, Bang-Tun; CrystEngComm 23 (2021) 1019–1024; doi:10.1039/D0CE01630F

data_7241915
_publ_section_title
;
 Viologen-derived material showing photochromic, visually oxygen
 responsive, and photomodulated luminescence behaviors
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1019
_journal_page_last               1024
_journal_paper_doi               10.1039/D0CE01630F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H13 N3 O6 S Zn'
_chemical_formula_sum            'C22 H15 N3 O9 S Zn'
_chemical_formula_weight         562.80
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.027(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6890(10)
_cell_length_b                   19.055(3)
_cell_length_c                   16.139(2)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.48
_cell_volume                     2363.1(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.454
_diffrn_reflns_theta_min         1.654
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.6888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3338
_reflns_number_total             4369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01630f2.cif
_cod_data_source_block           11_sq
_cod_depositor_comments          'Adding full bibliography for 7241915.cif.'
_cod_original_cell_volume        2363.0(6)
_cod_database_code               7241915
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.797
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(N3B)=Sof(C22B)=
 Sof(H22B)=Sof(C21B)=Sof(H21B)=1-FVAR(1)
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(N3A)=Sof(C22A)=
 Sof(H22A)=Sof(C21A)=Sof(H21A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C19A(H19A), C20A(H20A), C22A(H22A), C21A(H21A), C19B(H19B),
 C20B(H20B), C22B(H22B), C21B(H21B)
3.b Fitted hexagon refined as free rotating group:
 C18A(C19A,C20A,N3A,C22A,C21A)
;
_shelx_res_checksum              77317
_shelx_fab_checksum              48135
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'