Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis
See, Xin Yi; Wen, Xuelan; Wheeler, T. Alexander; Klein, Channing K.; Goodpaster, Jason D.; Reiner, Benjamin R.; Tonks, Ian A.; ACS Catalysis 10 (2020) 13504–13517; doi:10.1021/acscatal.0c03939

data_4518201
_publ_section_title
;
 Iterative Supervised Principal Component Analysis Driven Ligand Design
 for Regioselective Ti-Catalyzed Pyrrole Synthesis
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              13504
_journal_page_last               13517
_journal_paper_doi               10.1021/acscatal.0c03939
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C82.52 H77.04 N10 Ti2'
_chemical_formula_sum            'C82.52 H77.04 N10 Ti2'
_chemical_formula_weight         1304.64
_chemical_name_common            Ti(NtBu)carb2py2
_space_group_crystal_system      monoclinic
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            205015
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_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.125
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Cube
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_exptl_crystal_size_mid          0.100
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_exptl_transmission_factor_min   0.7057
_refine_diff_density_max         0.636
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_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         20955
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0374P)^2^+5.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16613
_reflns_number_total             20955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            14.cif
_cod_data_source_block           19142_1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518200--4518203.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518201
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              32161
_shelx_hkl_checksum              30497