Enhanced emission in organic nanocrystals via asymmetrical design of spirocyclic aromatic hydrocarbons.
Li, Yin-Xiang; Dong, Xue-Mei; Yu, Meng-Na; Liu, Wei; Nie, Yi-Jie; Eginligil, Mustafa; Liu, Ju-Qing; Jiang, Wen-Jie; Wang, Xiao-Jing; Xu, Chun-Xiang; Xie, Ling-Hai; Huang, Wei; Nanoscale 12 (2020) 9964–9968; doi:10.1039/d0nr01436b

data_1557816
_publ_section_title
;
 Enhanced emission in organic nanocrystals via asymmetrical design of
 spirocyclic aromatic hydrocarbons.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              9964
_journal_page_last               9968
_journal_paper_doi               10.1039/d0nr01436b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C81 H68 N4 O9'
_chemical_formula_sum            'C81 H68 N4 O9'
_chemical_formula_weight         1241.39
_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             2018-09-26
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_audit_update_record
;
2019-04-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                68.742(12)
_cell_angle_beta                 80.019(13)
_cell_angle_gamma                71.824(14)
_cell_formula_units_Z            2
_cell_length_a                   10.556(2)
_cell_length_b                   16.360(3)
_cell_length_c                   20.984(3)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.12
_cell_volume                     3201.3(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      173.0
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93507
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.459
_diffrn_reflns_theta_min         2.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1328 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8853.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             1308
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0917
_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^)+(0.0148P)^2^+9.2470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9385
_reflns_number_total             11255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr01436b2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 1557815--1557816.cif.'
_cod_original_cell_volume        3201.5(10)
_cod_database_code               1557816
_shelx_shelxl_version_number     2016/6
_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:
 C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00X(H00X),
 C00Z(H00Z), C011(H011), C012(H012), C015(H015), C017(H017), C018(H018),
 C01A(H01A), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02D(H02E),
 C02E(H02F), C02I(H02P)
2.b Idealised Me refined as rotating group:
 C02C(H02B,H02C,H02D), C02F(H02G,H02H,H02I), C02G(H02J,H02K,H02L), C02H(H02M,
 H02N,H02O), C02J(H02Q,H02R,H02S), C02K(H02T,H02U,H02V), C02L(H02W,H02X,H02Y),
 C02M(H02Z,H,HA)
;
_shelx_res_checksum              45172
_olex2_submission_special_instructions 'No special instructions were received'