Room Temperature Ring-Opening of Quinoline, Isoquinoline and Pyridine with Low-Valent Titanium.
Baek, Seung-Yeol; Kurogi, Takashi; Kang, Dahye; Kamitani, Masahiro; Kwon, Seongyeon; Solowey, Douglas; Chen, Chun-Hsing; Pink, Maren; Carroll, Patrick J.; Mindiola, Daniel J.; Baik, Mu-Hyun; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b07433

data_4126346
_publ_section_title
;
 Room Temperature Ring-Opening of Quinoline, Isoquinoline and Pyridine
 with Low-Valent Titanium.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07433
_journal_year                    2017
_chemical_formula_moiety         'C36 H49 N3 P2 Ti,2(C7 H8)'
_chemical_formula_sum            'C50 H65 N3 P2 Ti'
_chemical_formula_weight         817.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3368 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   16.8988(6)
_cell_length_b                   17.6408(5)
_cell_length_c                   17.1083(6)
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.61
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_computing_data_collection       'Bruker APEX2 v2014.11-0'
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0284
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_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58165
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.35
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7115
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_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'dark brown'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+6.2166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                8437
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pyridine.cif
_cod_data_source_block           UP9273
_cod_database_code               4126346
_shelx_fab_checksum              10772
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'