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_7061826
_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            'C30 H27 Cl2 Dy N6 O13 Zn'
_chemical_formula_weight         978.34
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-25 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5542(7)
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_cell_length_c                   15.5861(9)
_cell_measurement_reflns_used    543
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.20
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_cell_volume                     3505.0(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_number            80102
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_diffrn_reflns_theta_max         29.195
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       Block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
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_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0192P)^2^+9.1848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8558
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03793a2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7061826--7061829.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061826
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              56516