The first exploration of coordination chemistry using a methyl substituted o-vanillin based ligand: an example starting with Dy4/Zn2Dy2 systems displaying slow relaxation of magnetization
Panja, Anangamohan; Jagličić, Zvonko; Herchel, Radovan; Brandão, Paula; Pramanik, Kuheli; Jana, Narayan Ch.; New Journal of Chemistry 46 (2022) 5627–5637; doi:10.1039/D1NJ05717K

data_7061362
_publ_section_title
;
 The first exploration of coordination chemistry using a methyl
 substituted o-vanillin based ligand: an example starting with Dy4/Zn2Dy2
 systems displaying slow relaxation of magnetization
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5627
_journal_page_last               5637
_journal_paper_doi               10.1039/D1NJ05717K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C64 H69 Dy2 N4 O25 Zn2'
_chemical_formula_weight         1749.97
_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
;
2022-01-31 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5331(14)
_cell_length_b                   12.5457(7)
_cell_length_c                   22.6949(14)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     6695.7(7)
_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(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         2.173
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+28.5633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7812
_reflns_number_total             9035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05717k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061362--7061365.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061362
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              92923