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_4134681
_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         'C10 H12 Cu F6 N2 O2 Ti'
_chemical_formula_sum            'C10 H12 Cu F6 N2 O2 Ti'
_chemical_formula_weight         417.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
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_audit_creation_date             2019-12-16
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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_number            10710
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_diffrn_source                   microsource
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0612 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.9060. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            blue
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1927
_reflns_number_total             2121
_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               4134681
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
;
_shelx_res_checksum              35121
_shelx_hkl_checksum              21037
_olex2_submission_special_instructions 'No special instructions were received'