Large second harmonic generation and birefringence from extended octupolar π-conjugated structures.
Dou, Danyang; Zhang, Bingbing; Yang, Daqing; Wang, Ying; Chemical science 15 (2024) 19496–19503; doi:10.1039/d4sc05756b

data_1572994
_publ_section_title
;
 Large second harmonic generation and birefringence from extended
 octupolar &#x3c0;-conjugated structures.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19496
_journal_page_last               19503
_journal_paper_doi               10.1039/d4sc05756b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C9 H6 Cs3 N13 O3'
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
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_audit_creation_method
;FinalCif V121 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-02 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
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'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
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_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_reflns_limit_l_min       -14
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
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;
 Refined as an inversion twin.
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+9.5300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1217
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_reflns_number_gt                2716
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05756b2.cif
_cod_data_source_block           mo_0304DDYCs0601
_cod_depositor_comments
'Adding full bibliography for 1572993--1572994.cif.'
_cod_original_cell_volume        1865.7(11)
_cod_database_code               1572994
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              4124
_shelx_hkl_checksum              81219