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_7718941
_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            'C49 H73 N6 O4 Ti'
_chemical_formula_weight         858.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   43.439(6)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    100(2)
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_cell_volume                     29728(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            199425
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         24.462
_diffrn_reflns_theta_min         1.455
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       column
_exptl_crystal_F_000             11112
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.143
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_exptl_transmission_factor_min   0.6217
_refine_diff_density_max         0.651
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         24573
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+106.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14204
_reflns_number_total             24573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00957j2.cif
_cod_data_source_block           4-CO2_mo_FKSW19_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718936--7718941.cif.'
_cod_database_code               7718941
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              18425
_shelx_hkl_checksum              70228