Aggregate emission behaviors and reversible mechanofluorochromic properties of α-cyanostilbene functionalized indolo[3,2-b]carbazole derivatives
Zhang, Yuyang; Chen, Fuqiang; Zheng, Jie; Song, Zhongming; Wang, Yanping; Mao, Yueyuan; Tang, Jing; Guo, Jiahao; Wang, Xuchun; CrystEngComm  (2022) –; doi:10.1039/D2CE01015A

data_7245619
_publ_section_title
;
 Aggregate emission behaviors and reversible mechanofluorochromic
 properties of \a-cyanostilbene functionalized indolo[3,2-b]carbazole
 derivatives
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01015A
_journal_year                    2022
_chemical_formula_moiety         'C39 H34 F3 N2'
_chemical_formula_sum            'C39 H34 F3 N2'
_chemical_formula_weight         587.68
_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
_audit_creation_date             2022-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.9360(10)
_cell_angle_beta                 104.1170(10)
_cell_angle_gamma                101.9760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0055(2)
_cell_length_b                   13.0597(3)
_cell_length_c                   14.2217(3)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.47
_cell_measurement_theta_min      3.33
_cell_volume                     1696.84(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14629
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_min         3.329
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0103
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.1181.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_refine_diff_density_max         3.923
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.743
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.759
_refine_ls_R_factor_all          0.2793
_refine_ls_R_factor_gt           0.2604
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5727
_refine_ls_wR_factor_ref         0.5992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             6759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01015a2.cif
_cod_data_source_block           11
_cod_database_code               7245619
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C38(H38A,H38B), C37(H37A,H37B), C34(H34A,H34B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C19(H19), C21(H21), C13(H13), C16(H16), C10(H10),
 C12(H12), C15(H15), C29(H29), C30(H30), C28(H28), C6(H6), C5(H5), C4(H4),
 C3(H3), C27(H27)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              55908
_shelx_hkl_checksum              61372
_olex2_submission_special_instructions 'No special instructions were received'