Reactivity of titanium pyrazolates towards CO<sub>2</sub>, CS<sub>2</sub> and N<sub>2</sub>O.
Kracht, Felix; Mayer, Sophie; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10890–10897; doi:10.1039/d5dt00957j

data_7718940
_publ_section_title
;
 Reactivity of titanium pyrazolates towards CO<sub>2</sub>, CS<sub>2</sub>
 and N<sub>2</sub>O.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10890
_journal_page_last               10897
_journal_paper_doi               10.1039/d5dt00957j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C66 H114 N12 O Ti2'
_chemical_formula_weight         1187.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-14 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       'omega scans'
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_diffrn_source                   'ImuS-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+19.4530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2466
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_reflns_number_gt                2569
_reflns_number_total             3094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00957j2.cif
_cod_data_source_block           5_mo_FKSM29_0m
_cod_depositor_comments
'Adding full bibliography for 7718936--7718941.cif.'
_cod_original_cell_volume        7126.6(12)
_cod_database_code               7718940
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              24848
_shelx_hkl_checksum              12523