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_7249141
_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            'C20 H16 Br2 Cd N4 O5 S2'
_chemical_formula_weight         728.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -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.
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_cell_angle_alpha                81.781(2)
_cell_angle_beta                 88.042(2)
_cell_angle_gamma                89.048(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3132(2)
_cell_length_b                   8.5739(2)
_cell_length_c                   16.6728(4)
_cell_measurement_reflns_used    8595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6880
_cell_measurement_theta_min      5.2930
_cell_volume                     1175.40(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11327
_diffrn_reflns_theta_full        75.89
_diffrn_reflns_theta_max         75.89
_diffrn_reflns_theta_min         5.21
_exptl_absorpt_coefficient_mu    13.452
_exptl_absorpt_correction_T_max  0.1739
_exptl_absorpt_correction_T_min  0.1072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+3.6634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                4461
_reflns_number_total             4701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00615a2.cif
_cod_data_source_block           2
_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      P-1
_cod_database_code               7249141