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_7719203
_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         '(C30 H28 Dy N5 Ni O15), 1.5H2O, CH3CN'
_chemical_formula_sum            'C32 H34 Dy N6 Ni O16.5'
_chemical_formula_weight         979.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-22 deposited with the CCDC.	2025-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.409(2)
_cell_length_b                   26.420(3)
_cell_length_c                   13.0447(18)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.356
_cell_measurement_theta_min      2.332
_cell_volume                     3878.9(10)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36812
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.7781.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             1863
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0303P)^2^+20.5780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7456
_reflns_number_total             7954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03529a2.cif
_cod_data_source_block           biswarup_0m_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7719201--7719206.cif.'
_cod_original_cell_volume        3878.8(10)
_cod_database_code               7719203
_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 O(H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 C15-H3
 1.894632 with sigma of 0.02
 Ni1-H3
 2.7332 with sigma of 0.02
 C30-H6
 1.872945 with sigma of 0.02
 Ni1-H6
 2.740344 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10A \\sim O10B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O15A \\sim O010: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O10A(0.75) O010(0.55) O10B(0.33333) O15A(0.45)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C18(H18), C20(H20), C19(H19), C13(H13), C5(H5), C4(H4),
 C10(H10), C3(H3A), C25(H25), C11(H11), C12(H12), C26(H26), C28(H28), C27(H27)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              32603
_shelx_hkl_checksum              23018
_shelx_fab_checksum              93822
_olex2_submission_special_instructions 'No special instructions were received'