Varying anion coordination in new families of dinuclear Ni<sup>II</sup>Ln<sup>III</sup> complexes: zero-field slow relaxation of magnetization and theoretical validations.
Dutta, Biswarup; Tarannum, Ibtesham; Jagličić, Zvonko; Singh, Saurabh Kumar; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13166–13183; doi:10.1039/d4dt03529a

data_7719204
_publ_section_title
;
 Varying anion coordination in new families of dinuclear
 Ni<sup>II</sup>Ln<sup>III</sup> complexes: zero-field slow relaxation of
 magnetization and theoretical validations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13166
_journal_page_last               13183
_journal_paper_doi               10.1039/d4dt03529a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H36 N2 Ni O11 Tb, Cl, 5(H2 O)'
_chemical_formula_sum            'C34 H46 Cl N2 Ni O16 Tb'
_chemical_formula_weight         991.80
_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_date             2024-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-11 deposited with the CCDC.	2025-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.400(9)
_cell_angle_beta                 92.825(12)
_cell_angle_gamma                100.121(9)
_cell_formula_units_Z            2
_cell_length_a                   11.348(3)
_cell_length_b                   13.020(3)
_cell_length_c                   13.672(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.276
_cell_volume                     1917.0(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_min         1.832
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.7294.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004.0
_refine_diff_density_max         0.646
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7199
_reflns_number_total             7898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03529a2.cif
_cod_data_source_block           biswarup_0m_a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7719201--7719206.cif.'
_cod_original_cell_volume        1916.9(9)
_cod_database_code               7719204
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 C15-H3
 1.925334 with sigma of 0.02
 Ni1-H3
 2.765169 with sigma of 0.02
 C30-H6
 1.923302 with sigma of 0.02
 Ni1-H6
 2.781029 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C20(H20), C18(H18), C23(H23), C9(H9), C12(H12), C4(H4),
 C5(H5), C19(H19), C3(H3A), C11(H11), C28(H28), C25(H25), C26(H26), C27(H27)
3.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              54906
_shelx_hkl_checksum              26371
_olex2_submission_special_instructions 'No special instructions were received'