A single-ion magnet building block strategy toward Dy<sub>2</sub> single-molecule magnets with enhanced magnetic performance.
Shao, Dong; Sahu, Prem Prakash; Tang, Wan-Jie; Zhang, Yang-Lu; Zhou, Yue; Xu, Fang-Xue; Wei, Xiao-Qin; Tian, Zhengfang; Singh, Saurabh Kumar; Wang, Xin-Yi; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt03046b

data_7711854
_publ_section_title
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 A single-ion magnet building block strategy toward Dy<sub>2</sub>
 single-molecule magnets with enhanced magnetic performance.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03046b
_journal_year                    2022
_chemical_formula_moiety         'C56 H30 Cl12 Dy2 N6 O8'
_chemical_formula_sum            'C56 H30 Cl12 Dy2 N6 O8'
_chemical_formula_weight         1665.26
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-17 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                114.476(3)
_cell_angle_beta                 104.967(4)
_cell_angle_gamma                93.218(4)
_cell_formula_units_Z            1
_cell_length_a                   10.340(2)
_cell_length_b                   11.774(3)
_cell_length_c                   14.088(3)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      0.653
_cell_measurement_theta_min      0.356
_cell_volume                     1481.8(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.825
_diffrn_reflns_theta_min         1.934
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7657.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   27.49
_exptl_transmission_factor_min   3.03
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0348P)^2^+2.1847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5923
_reflns_number_total             6294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03046b2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1482.0(6)
_cod_database_code               7711854
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.653
_shelx_estimated_absorpt_t_min   0.356
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C12(H12), C16(H16), C17(H17), C18(H18),
 C21(H21), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_shelx_res_checksum              4523
_shelx_hkl_checksum              3024
_olex2_submission_special_instructions 'No special instructions were received'