Three angular Zn2Dy complexes showing the effect of remote coordination at Zn and counter ions on slow magnetic relaxation at Dy centres
Panja, Anangamohan; Jagličić, Zvonko; Herchel, Radovan; Brandão, Paula; Pramanik, Kuheli; Jana, Narayan Ch.; New Journal of Chemistry 46 (2022) 13546–13557; doi:10.1039/D2NJ01759H

data_7061598
_publ_section_title
;
 Three angular Zn2Dy complexes showing the effect of remote coordination
 at Zn and counter ions on slow magnetic relaxation at Dy centres
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13546
_journal_page_last               13557
_journal_paper_doi               10.1039/D2NJ01759H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C48 H44 Cl3 Dy N4 O10 Zn2'
_chemical_formula_weight         1236.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   22.7428(12)
_cell_measurement_reflns_used    608
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
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_cell_volume                     5718.3(5)
_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 0.996
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         2.324
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10475
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0839P)^2^+65.5009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8061
_reflns_number_total             10475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01759h2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7061598--7061600.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7061598
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              48681
_shelx_fab_checksum              53015