Alkyne Hydroamination and Trimerization with Titanium Bis(phenolate)pyridine Complexes: Evidence for Low-Valent Titanium Intermediates and Synthesis of an Ethylene Adduct of Titanium(II)
Tonks, Ian A.; Meier, Josef C.; Bercaw, John E.; Organometallics 32 (2013) 3451–; doi:10.1021/om400080g

data_4089415
_publ_section_title
;
 Alkyne Hydroamination and Trimerization with Titanium
 Bis(phenolate)pyridine Complexes: Evidence for Low-Valent Titanium
 Intermediates and Synthesis of an Ethylene Adduct of Titanium(II)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3451
_journal_paper_doi               10.1021/om400080g
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C37 H55 N3 O2 Ti, C5 H12'
_chemical_formula_sum            'C42 H67 N3 O2 Ti'
_chemical_formula_weight         693.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_cell_setting           monoclinic
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_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
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_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_max         29.10
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_refine_ls_shift/su_max          0.001
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                6111
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_cod_data_source_file            om400080g_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'Sigma' was changed to
'sigma' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_primary' value 'Direct methods' was
changed to 'direct'.

data item '_atom_sites_solution_secondary' value 'Difference Fourier
map' was changed to 'difmap'.

data item '_atom_sites_solution_hydrogens' value 'Geometric
positions' was changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4089415