Tunable solid-state photoluminescence based on proton-triggered structural transformation of 4,4'-bipyridinium derivative
Xue-Jun Zhou; Cheng Chen; Cai-Xia Ren; Jian-Ke Sun; Jie Zhang; Journal of Materials Chemistry C 1 (2013) 744–750; doi:10.1039/C2TC00111J

data_7233128
_publ_section_title
;
 Tunable solid-state photoluminescence based on proton-triggered
 structural transformation of 4,4'-bipyridinium derivative
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              744
_journal_page_last               750
_journal_paper_doi               10.1039/C2TC00111J
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C18 H17 Cl N2 O7'
_chemical_formula_sum            'C18 H17 Cl N2 O7'
_chemical_formula_weight         408.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.749(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2324(2)
_cell_length_b                   21.4758(6)
_cell_length_c                   9.4940(2)
_cell_measurement_reflns_used    3222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.2271
_cell_measurement_theta_min      4.1136
_cell_volume                     1869.36(8)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6354
_diffrn_reflns_theta_full        65.33
_diffrn_reflns_theta_max         65.33
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52284
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                2550
_reflns_number_total             3117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Chem-Mater-C-2013-1-744-2.cif
_cod_data_source_block           HL
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7233128