Effect of an axial coordination environment on quantum tunnelling of magnetization for dysprosium single-ion magnets with theoretical insight.
Mondal, Arpan; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1464–1473; doi:10.1039/d1dt03678e

data_7709095
_publ_section_title
;
 Effect of an axial coordination environment on quantum tunnelling of
 magnetization for dysprosium single-ion magnets with theoretical insight.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1464
_journal_page_last               1473
_journal_paper_doi               10.1039/d1dt03678e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C28 H31 Cl Dy N8 O4 S2'
_chemical_formula_weight         805.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-09-19 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4811(16)
_cell_length_b                   9.7468(9)
_cell_length_c                   15.2004(13)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.30
_cell_volume                     3128.9(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.775
_diffrn_reflns_theta_min         2.301
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.43
_exptl_transmission_factor_max   0.319
_exptl_transmission_factor_min   0.177
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5993
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0110P)^2^+4.1611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5294
_reflns_number_total             5993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03678e2.cif
_cod_data_source_block           Complex-2
_cod_depositor_comments
'Adding full bibliography for 7709094--7709095.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709095
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              33618
_shelx_hkl_checksum              55767