Experimental and theoretical interpretation of the magnetic behavior of two Dy(iii) single-ion magnets constructed through β-diketonate ligands with different substituent groups (–Cl/–OCH3)
Zhang, Sheng; Mo, Wenjiao; Zhang, Jiangwei; Wu, Haipeng; Li, Min; Lü, Xingqiang; Yin, Bing; Yang, Desuo; RSC Advances 8 (2018) 29513–; doi:10.1039/C8RA06240D

data_7231392
_publ_section_title
;
 Experimental and theoretical interpretation of the magnetic behavior of
 two Dy(iii) single-ion magnets constructed through \b-diketonate ligands
 with different substituent groups (--Cl/--OCH3)
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              29513
_journal_paper_doi               10.1039/C8RA06240D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C45 H32 Dy F9 N2 O9'
_chemical_formula_weight         1078.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-19 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.703(11)
_cell_angle_beta                 80.218(12)
_cell_angle_gamma                66.118(13)
_cell_formula_units_Z            2
_cell_length_a                   10.7420(16)
_cell_length_b                   12.7566(17)
_cell_length_c                   16.960(2)
_cell_measurement_reflns_used    3542
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      68.5240
_cell_measurement_theta_min      3.9220
_cell_volume                     2094.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14387
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         3.790
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5324
_reflns_number_total             7479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra06240d2.cif
_cod_data_source_block           exp_9403
_cod_database_code               7231392
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.529
_shelx_res_checksum              75393