Syntheses, structures and magnetic properties of three dinuclear, one-dimensional and two-dimensional dysprosium(iii) complexes based on naphthalene diimide salicylic acid
Chen, Jia-Ting; Kuang, Xiao-Man; Li, You-Hong; Zhong, Yun-Jing; Zhang, Hui; Su, Jia-Yin; Chen, Wen-Bin; Dong, Wen; CrystEngComm 26 (2024) 5461–5468; doi:10.1039/D4CE00751D

data_7249287
_publ_section_title
;
 Syntheses, structures and magnetic properties of three dinuclear,
 one-dimensional and two-dimensional dysprosium(iii) complexes based on
 naphthalene diimide salicylic acid
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5461
_journal_page_last               5468
_journal_paper_doi               10.1039/D4CE00751D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C96 H88 Dy2 N10 O46'
_chemical_formula_weight         2442.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                74.413(2)
_cell_angle_beta                 71.436(2)
_cell_angle_gamma                86.5400(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7197(2)
_cell_length_b                   12.7121(2)
_cell_length_c                   17.4599(3)
_cell_measurement_reflns_used    24739
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.5490
_cell_measurement_theta_min      2.3790
_cell_volume                     2374.28(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.945
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    1.670
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.002
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12043
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0578P)^2^+2.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10303
_reflns_number_total             12043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00751d2.cif
_cod_data_source_block           exp_2021_auto
_cod_depositor_comments
'Adding full bibliography for 7249287--7249289.cif.'
_cod_database_code               7249287
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              55032
_shelx_hkl_checksum              80641