Fluoral Hydrate: A Perspective Substrate for the Castagnoli-Cushman Reaction.
Adamovskyi, Mykhailo I.; Avramenko, Mykola M.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.; ACS omega 5 (2020) 20932–20942; doi:10.1021/acsomega.0c02394

data_4517959
_publ_section_title
;
 Fluoral Hydrate: A Perspective Substrate for the Castagnoli-Cushman
 Reaction.
;
_journal_issue                   33
_journal_name_full               'ACS omega'
_journal_page_first              20932
_journal_page_last               20942
_journal_paper_doi               10.1021/acsomega.0c02394
_journal_volume                  5
_journal_year                    2020
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      3.13
_cell_volume                     896.3(4)
_computing_cell_refinement       'Bruker SMART'
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_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0840
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;
 Flack x determined using 876 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(8)
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_refine_ls_R_factor_all          0.0816
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_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^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2594
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_cod_depositor_comments
'Adding full bibliography for 4517958--4517959.cif.'
_cod_original_cell_volume        896.2(4)
_cod_original_sg_symbol_H-M      'P 21'
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_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              83872
_shelx_hkl_checksum              66625