Structure–property relationships in aromatic thioethers featuring aggregation-induced emission: solid-state structures and theoretical analysis
Saccone, Marco; Riebe, Steffen; Stelzer, Jacqueline; Wölper, Christoph; Daniliuc, Constantin G.; Voskuhl, Jens; Giese, Michael; CrystEngComm 21 (2019) 3097–; doi:10.1039/C9CE00444K

data_7232675
_publ_section_title
;
 Structure--property relationships in aromatic thioethers featuring
 aggregation-induced emission: solid-state structures and theoretical
 analysis
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3097
_journal_paper_doi               10.1039/C9CE00444K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C36 H44 N2 O2 S2'
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_chemical_properties_physical    none
_space_group_crystal_system      triclinic
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
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_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                98.317(3)
_cell_angle_beta                 94.448(3)
_cell_angle_gamma                92.455(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3026(8)
_cell_length_b                   9.7451(14)
_cell_length_c                   15.944(2)
_cell_measurement_reflns_used    7491
_cell_measurement_temperature    100(2)
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_cell_volume                     811.6(2)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
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_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         1\mS
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_diffrn_reflns_av_unetI/netI     0.0343
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_exptl_crystal_colour            colorless
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent:  DMF '
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_refine_diff_density_max         0.598
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.2255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             5459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00444k2.cif
_cod_data_source_block           10683sadabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232673--7232677.cif.
;
_cod_original_cell_volume        811.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7232675
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.966
_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.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'