An unexpected non-conjugated AIEgen with a discrete dimer for pure intermolecular through-space charge transfer emission
Jiang, Xiujie; Tao, Wei; Chen, Cheng; Xu, Guoyong; Zhang, Haoke; Wei, Peifa; Chemical Science  (2021) –; doi:10.1039/D1SC05426K

data_1565431
_publ_section_title
;
 An unexpected non-conjugated AIEgen with a discrete dimer for pure
 intermolecular through-space charge transfer emission
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05426K
_journal_year                    2021
_chemical_formula_moiety         'F6 P, C29 H23 N2 O2'
_chemical_formula_sum            'C29 H23 F6 N2 O2 P'
_chemical_formula_weight         576.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.138(5)
_cell_angle_beta                 97.787(5)
_cell_angle_gamma                91.155(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1654(6)
_cell_length_b                   11.5906(7)
_cell_length_c                   12.2355(8)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.98
_cell_measurement_theta_min      28.84
_cell_volume                     1279.65(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10292
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.533
_diffrn_reflns_theta_min         3.838
_exptl_absorpt_coefficient_mu    1.632
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1756P)^2^+0.8522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3896
_reflns_number_total             4539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc05426k2.cif
_cod_data_source_block           0514-1
_cod_database_code               1565431
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P001-F2 \\sim P001-F00B \\sim P001-F008 \\sim P001-F00C \\sim P001-F002 \\sim
P001-F4 \\sim P001-F0 ~
 P001-F006 \\sim P001-F007 \\sim P001-F1 \\sim P001-F004 \\sim P001-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F00C \\sim F00B \\sim F4 \\sim F002 \\sim F2 \\sim F008 \\sim F3 \\sim F004
\\sim F1 \\sim F007 \\sim F0 \\sim F006: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(F0)=Sof(F1)=Sof(F00C)=Sof(F2)=Sof(F3)=Sof(F4)=1-FVAR(1)
 Sof(F002)=Sof(F004)=Sof(F006)=Sof(F007)=Sof(F008)=Sof(F00B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00M(H00M)
5.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014)
5.c X=CH2 refined with riding coordinates:
 N009(H00A,H00B)
5.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C)
;
_shelx_res_checksum              12136
_shelx_hkl_checksum              87209
_olex2_submission_special_instructions 'No special instructions were received'