Robust Formation of Discrete Non-Covalent Pyrene Dimers in Amorphous Film by Strong π–π Interaction
Zhang, Xiangyu; Fu, Zhiyuan; Jiang, Xinyan; Yang, Zhiqiang; Wang, Shiyin; Wang, Kai; Wu, Zhijun; Zhang, Shitong; Liu, Haichao; Yang, Bing; Chemical Communications  (2022) –; doi:10.1039/D2CC02125K

data_7130255
_publ_section_title
;
 Robust Formation of Discrete Non-Covalent Pyrene Dimers in Amorphous Film
 by Strong \p--\p Interaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02125K
_journal_year                    2022
_chemical_formula_moiety         'C32 H18 N2 S2'
_chemical_formula_sum            'C32 H18 N2 S2'
_chemical_formula_weight         494.60
_chemical_name_common            Py=2BZT
_chemical_name_systematic
2,2'-(2-(pyren-1-yl)ethene-1,1-diyl)bis(benzo[d]thiazole)
_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             2020-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-03 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                68.065(3)
_cell_angle_beta                 81.235(3)
_cell_angle_gamma                84.301(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8249(7)
_cell_length_b                   11.0232(9)
_cell_length_c                   12.6120(11)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.92
_cell_volume                     1123.57(16)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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      293.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.742
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       piece
_exptl_crystal_F_000             512
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/MeOH'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0368P)^2^+0.7320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4311
_reflns_number_total             4741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02125k2.cif
_cod_data_source_block           Py=2BZT
_cod_database_code               7130255
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00K(H00K), C00L(H00L),
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010)
;
_shelx_res_checksum              54615
_shelx_hkl_checksum              45211
_olex2_submission_special_instructions 'No special instructions were received'