Cation-π interactions secure aggregation induced emission of planar organic luminophores.
Leduskrasts, Kaspars; Kinens, Artis; Suna, Edgars; Chemical communications (Cambridge, England) 55 (2019) 12663–12666; doi:10.1039/c9cc06829e

data_7125423
_publ_section_title
;
 Cation-\p interactions secure aggregation induced emission of planar
 organic luminophores.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12663
_journal_page_last               12666
_journal_paper_doi               10.1039/c9cc06829e
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'Cl O4, C12 H12 N'
_chemical_formula_sum            'C12 H12 Cl N O4'
_chemical_formula_weight         269.69
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-12
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2019-08-27 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.609(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7674(10)
_cell_length_b                   5.8992(5)
_cell_length_c                   17.3999(15)
_cell_measurement_reflns_used    2107
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      3.0
_cell_volume                     1199.84(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9805
_diffrn_measured_fraction_theta_max 0.9805
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4414
_diffrn_reflns_theta_full        78.2351
_diffrn_reflns_theta_max         78.24
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    1.4928
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.8817
_refine_diff_density_min         -0.9476
_refine_diff_density_rms         0.1507
_refine_ls_d_res_high            0.7875
_refine_ls_d_res_low             11.6892
_refine_ls_goodness_of_fit_ref   1.0188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0188
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+6.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2239
_reflns_number_total             2520
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9cc06829e2.cif
_cod_data_source_block           KL1256
_cod_database_code               7125423
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C6(H6), C5(H5), C10(H10), C13(H13), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'