Nb(V), Ta(V), and V(IV) catalyst-driven development of temperature-responsive self-healing materials based on methyl methacrylate.
Drzeżdżon, Joanna; Białek, Marzena; Zappia, Stefania; Lopresti, Mattia; Palin, Luca; Jarzembska, Katarzyna N.; Kamiński, Radosław; Datta, Janusz; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9901–9913; doi:10.1039/d5dt01073j

data_7718831
_publ_section_title
;
 Nb(V), Ta(V), and V(IV) catalyst-driven development of
 temperature-responsive self-healing materials based on methyl
 methacrylate.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9901
_journal_page_last               9913
_journal_paper_doi               10.1039/d5dt01073j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C11 H10 N), Cl6 Ta, C H2 Cl2, Cl'
_chemical_formula_sum            'C23 H22 Cl9 N2 Ta'
_chemical_formula_weight         826.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2024-10-15 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                60.45(3)
_cell_angle_beta                 88.99(3)
_cell_angle_gamma                86.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.283(2)
_cell_length_b                   15.243(3)
_cell_length_c                   15.412(3)
_cell_measurement_reflns_used    7485
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.86
_cell_measurement_theta_min      3.23
_cell_volume                     1484.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.113a (Rigaku OD, 2024)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15934
_diffrn_reflns_theta_full        73.6
_diffrn_reflns_theta_max         76.13
_diffrn_reflns_theta_min         3.3
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.425
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.113a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8486
_exptl_crystal_description       'small cut crystal'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.8699
_refine_ls_goodness_of_fit_ref   1.8029
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    88
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0454
_refine_ls_shift/su_mean         0.0037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                4764
_reflns_number_total             5995
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt01073j2.cif
_cod_data_source_block           Ta-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718829--7718831.cif.
;
_cod_database_code               7718831