Influence of bridging and chelating co-ligands on the distinct single-molecule magnetic behaviours in ZnDy complexes
Panja, Anangamohan; Jagličić, Zvonko; Herchel, Radovan; Brandão, Paula; Jana, Narayan Ch.; New Journal of Chemistry 46 (2022) 18751–18763; doi:10.1039/D2NJ03793A

data_7061829
_publ_section_title
;
 Influence of bridging and chelating co-ligands on the distinct
 single-molecule magnetic behaviours in ZnDy complexes
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18751
_journal_page_last               18763
_journal_paper_doi               10.1039/D2NJ03793A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C75 H95 Dy2 N4 O21.5 Zn2'
_chemical_formula_weight         1852.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.537(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6478(12)
_cell_length_b                   22.9141(16)
_cell_length_c                   22.4930(18)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.99
_cell_volume                     7902.0(10)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0627
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            154491
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.241
_diffrn_reflns_theta_min         2.483
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       Block
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.553
_refine_diff_density_min         -2.041
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         17535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0769
_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^)+(0.0445P)^2^+92.8699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11918
_reflns_number_total             17535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03793a2.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
'Adding full bibliography for 7061826--7061829.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C75 H95 Dy2 N4 O21.50 Zn2'
_cod_database_code               7061829
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.479
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              64593