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_7061600
_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 H60 Br2 Dy N5 O19 Zn2'
_chemical_formula_weight         1464.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   19.813(14)
_cell_measurement_reflns_used    556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.99
_cell_volume                     5239(6)
_computing_cell_refinement       'Bruker Smart'
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_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
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_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 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.822
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.926
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       Block
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_exptl_crystal_size_max          0.400
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8191
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_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0208
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+11.7496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7686
_reflns_number_total             8191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01759h2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
'Adding full bibliography for 7061598--7061600.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061600
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.303
_shelx_estimated_absorpt_t_max   0.538
_shelx_res_checksum              46793