Exchange-driven slow relaxation of magnetization in NiII2LnIII2 (LnIII = Y, Gd, Tb and Dy) butterfly complexes: experimental and theoretical studies
Chakraborty, Amit; Ahmed, Naushad; Ali, Junaid; Moorthy, Shruti; Goura, Joydeb; Singh, Saurabh Kumar; Rogez, Guillaume; Chandrasekhar, Vadapalli; Dalton Transactions  (2022) –; doi:10.1039/D2DT00237J

data_7711254
_publ_section_title
;
 Exchange-driven slow relaxation of magnetization in NiII2LnIII2 (LnIII =
 Y, Gd, Tb and Dy) butterfly complexes: experimental and theoretical
 studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00237J
_journal_year                    2022
_chemical_formula_moiety         'C54 H56 N6 Ni2 O18 Tb2'
_chemical_formula_sum            'C54 H56 N6 Ni2 O18 Tb2'
_chemical_formula_weight         1512.29
_chemical_melting_point          185
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.824(3)
_cell_length_b                   24.353(5)
_cell_length_c                   14.610(3)
_cell_measurement_reflns_used    4120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.57
_cell_volume                     5274.3(19)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.608
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_min  0.565411
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1258 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.5654.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             3008.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+18.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3591
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00237j2.cif
_cod_data_source_block           6maya
_cod_original_cell_volume        5275(2)
_cod_database_code               7711254
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   block
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C028-H9
 1.861137 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C22(H22), C16(H16), C8(H8), C21(H21), C11(H11), C13(H13),
 C5(H5), C4(H4), C12(H12), C3(H3)
3.b Idealised Me refined as rotating group:
 C028(H02A,H02B,H02C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              10935
_shelx_hkl_checksum              13893
_olex2_submission_special_instructions 'No special instructions were received'