Two Ni/Ce complexes based on bicompartmental ligands with field supported slow magnetic relaxation
Krešáková, Lenka; Litecká, Miroslava; Oyarzabal, Itziar; Titiš, Ján; Červeňáková, Michaela; Hillard, Elizabeth A.; Robert, Jerome; Černák, Juraj; New Journal of Chemistry 48 (2024) 17750–17760; doi:10.1039/D4NJ03545C

data_7063474
_publ_section_title
;
 Two Ni/Ce complexes based on bicompartmental ligands with field supported
 slow magnetic relaxation
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17750
_journal_page_last               17760
_journal_paper_doi               10.1039/D4NJ03545C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C19 H22 Ce N5 Ni O14'
_chemical_formula_weight         743.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.7230(10)
_cell_angle_beta                 92.398(2)
_cell_angle_gamma                101.789(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8894(2)
_cell_length_b                   11.3473(2)
_cell_length_c                   14.4942(2)
_cell_measurement_reflns_used    10936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1350
_cell_measurement_theta_min      3.0750
_cell_volume                     1265.50(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.490
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         3.060
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.378
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0857P)^2^+1.3050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4418
_reflns_number_total             4559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03545c2.cif
_cod_data_source_block           Structure1-lk17a3
_cod_depositor_comments
'Adding full bibliography for 7063474--7063475.cif.'
_cod_database_code               7063474
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.459
_shelx_res_checksum              99353
_shelx_hkl_checksum              29208