Machine-Learning-Assisted Synthesis of Polar Racemates.
Nisbet, Matthew L.; Pendleton, Ian M.; Nolis, Gene M.; Griffith, Kent J.; Schrier, Joshua; Cabana, Jordi; Norquist, Alexander J.; Poeppelmeier, Kenneth R.; Journal of the American Chemical Society 142 (2020) 7555–7566; doi:10.1021/jacs.0c01239

data_4134678
_publ_section_title
;
 Machine-Learning-Assisted Synthesis of Polar Racemates.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7555
_journal_page_last               7566
_journal_paper_doi               10.1021/jacs.0c01239
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C20 H24 Cu2 F12 N4 O4 Zr2'
_chemical_formula_sum            'C20 H24 Cu2 F12 N4 O4 Zr2'
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_space_group_name_Hall           '-P 1'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_diffrn_detector_area_resol_mean 8
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1319 before and 0.0743 after correction. The Ratio of minimum to maximum transmission is 0.9102. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            blue
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.3559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
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_reflns_number_gt                6014
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           work
_cod_depositor_comments
'Adding full bibliography for 4134676--4134681.cif.'
_cod_database_code               4134678
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.843
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_olex2_refinement_description
;
;
_shelx_res_checksum              26823
_shelx_hkl_checksum              54691
_olex2_submission_original_sample_id MLN19B_2
_olex2_submission_special_instructions 'No special instructions were received'