Organic dopant cyclization and significantly improved RTP properties.
Zhang, Shiguo; Liu, Guanyu; Mao, Zhichao; Xue, Shanfeng; Sun, Qikun; Yang, Wenjun; Chemical science 15 (2024) 19886–19892; doi:10.1039/d4sc06213b

data_1572984
_publ_section_title
;
 Organic dopant cyclization and significantly improved RTP properties.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19886
_journal_page_last               19892
_journal_paper_doi               10.1039/d4sc06213b
_journal_volume                  15
_journal_year                    2024
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_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.33
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
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'Re-crystallisation from solvent: dichloromethane/methanal'
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; 
 Flack x determined using 5004 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.7422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06213b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 1572984--1572985.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C124 H76 N4'
_cod_original_formula_weight         1621.88
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2071.94(15)
_cod_database_code               1572984
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              67005
_shelx_hkl_checksum              36431