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_7718939
_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            'C25.5 H32 N8 O4 Ti'
_chemical_formula_weight         562.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.996(4)
_cell_length_b                   15.781(5)
_cell_length_c                   27.295(8)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.63
_cell_measurement_theta_min      2.025
_cell_volume                     6029(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.11-0'
_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)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            93953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.776
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6945
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0575P)^2^+8.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             7839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00957j2.cif
_cod_data_source_block           1-CO2_mo_FK163_0m_e_sq
_cod_depositor_comments
'Adding full bibliography for 7718936--7718941.cif.'
_cod_original_formula_sum        'C25.50 H32 N8 O4 Ti'
_cod_database_code               7718939
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              66468
_shelx_hkl_checksum              51353
_shelx_fab_checksum              23147