Macrocycle supported dinuclear lanthanide complexes with different β-diketonate co-ligands displaying zero field single-molecule magnetic behaviour
Pramanik, Kuheli; Sun, Yu-Chen; Brandão, Paula; Jana, Narayan Ch.; Wang, Xin-Yi; Panja, Anangamohan; New Journal of Chemistry 46 (2022) 11722–11733; doi:10.1039/D2NJ01017H

data_7061570
_publ_section_title
;
 Macrocycle supported dinuclear lanthanide complexes with different
 \b-diketonate co-ligands displaying zero field single-molecule magnetic
 behaviour
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11722
_journal_page_last               11733
_journal_paper_doi               10.1039/D2NJ01017H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C48 H66 Gd2 N6 O11'
_chemical_formula_weight         1217.56
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.344(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9193(5)
_cell_length_b                   10.7257(6)
_cell_length_c                   22.1996(11)
_cell_measurement_reflns_used    394
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.06
_cell_volume                     2565.5(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_min         1.859
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.661
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_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0487P)^2^+1.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             5615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01017h2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7061568--7061573.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061570
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              68953