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_7061599
_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_moiety         'C48 H48 Dy I2 N4 O10 Zn2'
_chemical_formula_sum            'C48 H48 Dy I2 N4 O10 Zn2'
_chemical_formula_weight         1387.98
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.333(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1795(16)
_cell_length_b                   15.9207(13)
_cell_length_c                   19.9771(19)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.98
_cell_volume                     5462.5(9)
_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      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_min         2.663
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.428
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+29.7285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6835
_reflns_number_total             7350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01759h2.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
'Adding full bibliography for 7061598--7061600.cif.'
_cod_database_code               7061599
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.577
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed X: H5A(0.441999) H5B(0.459429)
 Fixed Y: H5A(0.737529) H5B(0.66071)
 Fixed Z: H5A(0.6477) H5B(0.622601)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C20(H20), C22(H22)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              67521
_shelx_fab_checksum              17724
_olex2_submission_special_instructions 'No special instructions were received'