Generation of Ti(II) Alkyne Trimerization Catalysts in the Absence of Strong Metal Reductants.
See, Xin Yi; Beaumier, Evan P.; Davis-Gilbert, Zachary W; Dunn, Peter L.; Larsen, Jacob A.; Pearce, Adam J.; Wheeler, T. Alex; Tonks, Ian A.; Organometallics 36 (2017) 1383–1390; doi:10.1021/acs.organomet.7b00096

data_4087305
_publ_section_title
;
 Generation of Ti(II) Alkyne Trimerization Catalysts in the Absence of
 Strong Metal Reductants.
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1383
_journal_page_last               1390
_journal_paper_doi               10.1021/acs.organomet.7b00096
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C45 H51 N3 O2 Ti'
_chemical_formula_sum            'C45 H51 N3 O2 Ti'
_chemical_formula_weight         713.79
_chemical_name_common            XYS02031
_chemical_name_systematic        Ti(NTol)(iPr2-N^OSA)2
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_gamma                90
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_cell_length_c                   20.9582(9)
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_cell_volume                     4062.8(4)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.636
_diffrn_reflns_theta_min         3.018
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       Block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.7467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7898
_reflns_number_total             8273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00096_si_002.cif
_cod_data_source_block           16112_0m
_cod_depositor_comments
'Adding full bibliography for 4087304--4087307.cif.'
_cod_database_code               4087305
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              26816
_shelx_hkl_checksum              63649