Influence of the phonon-bottleneck effect and low-energy vibrational modes on the slow spin-phonon relaxation in Kramers-ions-based Cu(II) and Co(II) complexes with 4-amino-3,5-bis-(pyridin-2-yl)-1,2,4-triazole and dicyanamide.
Potočňák, Ivan; Bukrynov, Oleksandr; Kliuikov, Andrii; Holub, Mariia; Vitushkina, Svitlana; Samoľová, Erika; Čižmár, Erik; Váhovská, Lucia; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6950–6964; doi:10.1039/d4dt00219a

data_7715638
_publ_section_title
;
 Influence of the phonon-bottleneck effect and low-energy vibrational
 modes on the slow spin-phonon relaxation in Kramers-ions-based Cu(II) and
 Co(II) complexes with 4-amino-3,5-bis-(pyridin-2-yl)-1,2,4-triazole and
 dicyanamide.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6950
_journal_page_last               6964
_journal_paper_doi               10.1039/d4dt00219a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H20 Co N18'
_chemical_formula_sum            'C28 H20 Co N18'
_chemical_formula_weight         667.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                83.1750(10)
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_cell_length_b                   15.9166(2)
_cell_length_c                   21.7242(3)
_cell_measurement_reflns_used    25957
_cell_measurement_temperature    95(2)
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_cell_measurement_theta_min      3.4760
_cell_volume                     4315.43(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      95(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.345
_diffrn_reflns_theta_min         2.874
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.150
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_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             2046
_exptl_crystal_recrystallization_method 'from synthesis'
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         17767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0562P)^2^+1.2480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15029
_reflns_number_total             17767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00219a32.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715637--7715638.cif.'
_cod_original_cell_volume        4315.44(11)
_cod_database_code               7715638
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.319
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              1348