Hydrodeoxygenative Cyclotetramerization of Carbon Monoxide by a Trinuclear Titanium Polyhydride Complex.
Hu, Shaowei; Shima, Takanori; Hou, Zhaomin; Journal of the American Chemical Society 142 (2020) 19889–19894; doi:10.1021/jacs.0c10403

data_4135353
_publ_section_title
;
 Hydrodeoxygenative Cyclotetramerization of Carbon Monoxide by a
 Trinuclear Titanium Polyhydride Complex.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19889
_journal_page_last               19894
_journal_paper_doi               10.1021/jacs.0c10403
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C46 H73 N O5 Si3 Ti3'
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_audit_update_record
;
2018-09-10 # Formatted by publCIF

;
_cell_angle_alpha                70.651(5)
_cell_angle_beta                 86.515(6)
_cell_angle_gamma                78.122(6)
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_cell_length_b                   14.858(2)
_cell_length_c                   20.540(4)
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_cell_measurement_theta_max      23.38
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_computing_data_collection       'Bruker APEX2'
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_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1762
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_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
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_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6854
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1400
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_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^)+(0.0457P)^2^+1.4111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5031
_reflns_number_total             8829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c10403_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 4135351--4135354.cif.

2025-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         474.01
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C23 H36.50 N0.50 O2.50 Si1.50 Ti1.50'
_cod_database_code               4135353
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              74860
_shelx_hkl_checksum              39572
_publcif_funding_html
;
;