Photo-responsive Schottky diode behavior of a donor–acceptor co-crystal with violet blue light emission
Singha, Soumen; Jana, Rajkumar; Mondal, Rituparna; Ray, Partha Pratim; Bag, Partha Pratim; Gupta, Kajal; Pakhira, Nandan; Rizzoli, Corrado; Mallick, Arabinda; Kumar, Sanjay; Saha, Rajat; CrystEngComm 23 (2021) 3510–3523; doi:10.1039/D1CE00020A

data_7242722
_publ_section_title
;
 Photo-responsive Schottky diode behavior of a donor--acceptor co-crystal
 with violet blue light emission
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3510
_journal_page_last               3523
_journal_paper_doi               10.1039/D1CE00020A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C8 H2 Br4 O4, C8 H6 N2'
_chemical_formula_sum            'C16 H8 Br4 N2 O4'
_chemical_formula_weight         611.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-14 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4972(18)
_cell_length_b                   14.745(3)
_cell_length_c                   13.181(2)
_cell_measurement_reflns_used    29997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.513
_cell_measurement_theta_min      2.072
_cell_volume                     1845.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.072
_exptl_absorpt_coefficient_mu    8.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.417
_exptl_transmission_factor_min   0.295
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.4697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1576
_reflns_number_total             2199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00020a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7242722.cif.'
_cod_database_code               7242722
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              7744