Excess axial electrostatic repulsion as a criterion for pentagonal bipyramidal DyIII single-ion magnets with high Ueff and TB
Jiang, Zhijie; Sun, Lin; Yang, Qi; Yin, Bing; Ke, Hongshan; Han, Jing; Wei, Qing; Xie, Gang; Chen, Sanping; Journal of Materials Chemistry C 6 (2018) 4273–; doi:10.1039/C8TC00353J

data_7237278
_publ_section_title
;
 Excess axial electrostatic repulsion as a criterion for pentagonal
 bipyramidal DyIII single-ion magnets with high Ueff and TB
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4273
_journal_paper_doi               10.1039/C8TC00353J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C30 H32 Cl Dy N4 O2'
_chemical_formula_weight         678.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-01 deposited with the CCDC.
2018-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6164(9)
_cell_length_b                   18.5966(19)
_cell_length_c                   17.2232(17)
_cell_measurement_temperature    296(2)
_cell_volume                     2756.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14159
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.4827
_exptl_absorpt_correction_T_min  0.4114
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+3.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4145
_reflns_number_total             5125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00353j2.cif
_cod_data_source_block           xb9847_0m
_cod_database_code               7237278