Extended viologen compounds with photochromism, photoresponsive luminescence and ultrahigh quenching efficiency
Liu, Lu; Zhang, Le-Tian; Yuan, Feng-Chen; Ren, Hong-Xia; Ma, Yue; Wang, Qing-Lun; CrystEngComm 26 (2024) 4431–4438; doi:10.1039/D4CE00615A

data_7249142
_publ_section_title
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 Extended viologen compounds with photochromism, photoresponsive
 luminescence and ultrahigh quenching efficiency
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4431
_journal_page_last               4438
_journal_paper_doi               10.1039/D4CE00615A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C10 H9 Br N2 O2.5 S Zn0.5'
_chemical_formula_weight         341.85
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2024-05-21 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.158(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9566(4)
_cell_length_b                   12.1665(3)
_cell_length_c                   16.0453(5)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3600
_cell_measurement_theta_min      2.3700
_cell_volume                     2332.45(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7280
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    4.700
_exptl_absorpt_correction_T_max  0.5391
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.2021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                2284
_reflns_number_total             2561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00615a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249140--7249142.cif.
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_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C10 H9 Br N2 O2.50 S Zn0.50'
_cod_database_code               7249142