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_4087307
_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         'C40 H54 Cl N4 Ti'
_chemical_formula_sum            'C40 H54 Cl N4 Ti'
_chemical_formula_weight         674.22
_chemical_name_common            16115_0m
_chemical_name_systematic        Ti(NTol)(iPr2-N^N)pyCl
_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'
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_cell_angle_gamma                90
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_cell_measurement_temperature    123(2)
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.991
_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     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       34
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         75.116
_diffrn_reflns_theta_min         3.222
_diffrn_source                   fine
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       Block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+2.5054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7426
_reflns_number_total             7810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00096_si_002.cif
_cod_data_source_block           16115_0m
_cod_depositor_comments
'Adding full bibliography for 4087304--4087307.cif.'
_cod_original_cell_volume        3824.0(13)
_cod_database_code               4087307
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.769
_shelx_res_checksum              99141
_shelx_hkl_checksum              65767