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_7711855
_publ_section_title
;
 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         'C74 H40 Cl12 Dy2 N10 O8, 4(C2 H3 N)'
_chemical_formula_sum            'C82 H52 Cl12 Dy2 N14 O8'
_chemical_formula_weight         2111.77
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-16
_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                95.612(3)
_cell_angle_beta                 100.360(3)
_cell_angle_gamma                108.591(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2118(12)
_cell_length_b                   18.1252(16)
_cell_length_c                   21.4372(18)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    199.00
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.44
_cell_volume                     4362.4(7)
_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      199.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.121
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.8440.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.122
_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     1278
_refine_ls_number_reflns         19971
_refine_ls_number_restraints     1431
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+9.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14126
_reflns_number_total             19971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03046b2.cif
_cod_data_source_block           3
_cod_database_code               7711855
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.769
_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. Restrained distances
 Dy1-O3 \\sim Dy1-O3A
 with sigma of 0.02
 Dy1-N3 \\sim Dy1-N3A
 with sigma of 0.02
 Cl9-C14 \\sim Cl9A-C14A
 with sigma of 0.02
 Cl10-C16 \\sim Cl-C16A
 with sigma of 0.02
 N3-C11 \\sim N3A-C11A
 with sigma of 0.04
 O3-C17 \\sim O3A-C17A
 with sigma of 0.02
 C12-C18 \\sim C12A-C18A
 with sigma of 0.04
 C18-C10 \\sim C18A-C10A
 with sigma of 0.04
 N3-C18 \\sim N3A-C18A
 with sigma of 0.02
 N3-C10 \\sim N3A-C10A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C18-C13 \\sim C18A-C13A
 with sigma of 0.02
 C17-C13 \\sim C17A-C13A
 with sigma of 0.04
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 N3-C17 \\sim N3A-C17A
 with sigma of 0.04
 N3-C13 \\sim N3A-C13A
 with sigma of 0.04
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C18-C14 \\sim C18A-C14A
 with sigma of 0.04
 C17-C15 \\sim C17A-C15A
 with sigma of 0.04
 Dy1-C18 \\sim Dy1-C18A
 with sigma of 0.04
 Dy1-C17 \\sim Dy1-C17A
 with sigma of 0.04
 Dy1-C10 \\sim Dy1-C10A
 with sigma of 0.04
 Cl9-C15 \\sim Cl9A-C15A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 Cl9-C13 \\sim Cl9A-C13A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 Cl10-C17 \\sim Cl-C17A
 with sigma of 0.04
 Cl10-C15 \\sim Cl-C15A
 with sigma of 0.04
 O3-C18 \\sim O3A-C18A
 with sigma of 0.04
 O3-C16 \\sim O3A-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl10 \\sim O3 \\sim N3 \\sim C18 \\sim C17 \\sim C16 \\sim C11 \\sim C13 \\sim
C10 \\sim C16A \\sim C17A \\sim O3A \\sim C18A \\sim C13A \\sim C12A \\sim C11A
\\sim C10A \\sim N3A \\sim C15 \\sim Cl9 \\sim C14 \\sim Cl9A \\sim C14A \\sim
C12 \\sim C15A \\sim Cl: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O1 \\sim C26 \\sim C27 \\sim C21 \\sim C22 \\sim N1A \\sim C27A \\sim C26A
\\sim C25A \\sim C24A \\sim N1 \\sim C19 \\sim C20 \\sim O1A \\sim Cl5A \\sim
Cl6 \\sim C24 \\sim C23 \\sim C21A \\sim C22A \\sim C23A \\sim Cl6A \\sim Cl5
\\sim C25 \\sim C19A \\sim C20A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C83 \\sim C84 \\sim N12: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N11 \\sim C82 \\sim C81: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C73 \\sim N74 \\sim C75 \\sim C76 \\sim C71 \\sim C72: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N11) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(N12)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl10, O3, N3, C18, C17, C16, C17A, O3A, C18A, C13A, C12A, C11A, C10A, N3A,
 C12, C15, C13, C10, C14, N11, C14A, C16A, C11, Cl, Cl9, Cl9A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C26, C27, N1A, C27A, C26A, C25A, N1, C19, C20, O1A, Cl5A, Cl6, C21, C22,
 C23, C22A, C24A, C23A, Cl6A, Cl5, C24, C25, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N1A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(C27A)=Sof(C26A)=Sof(O1A)=Sof(C25A)=Sof(Cl5A)=Sof(C24A)=Sof(H24A)=
 Sof(C23A)=Sof(Cl6A)=1-FVAR(1)
 Sof(Cl6)=Sof(Cl5)=Sof(O1)=Sof(N1)=Sof(C26)=Sof(C27)=Sof(C19)=Sof(H19)=
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(C20)=Sof(H20)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(C23)=FVAR(1)
 Sof(Cl9A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(O3A)=Sof(Cl)=
 Sof(C18A)=Sof(C13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=
 Sof(H10A)=Sof(N3A)=1-FVAR(2)
 Sof(Cl9)=Sof(Cl10)=Sof(O3)=Sof(N3)=Sof(C12)=Sof(H12)=Sof(C18)=Sof(C17)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(C11)=Sof(H11)=Sof(C13)=Sof(C10)=Sof(H10)=
 Sof(C14)=FVAR(2)
6.a Riding coordinates:
 C77(H77A,H77B,H77C)
6.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C59(H59), C58(H58), C70(H70), C56(H56), C33(H33), C69(H69),
 C51(H51), C28(H28), C66(H66), C12(H12), C65(H65), C64(H64), C62(H62), C61(H61),
  C67(H67), C46(H46), C37(H37), C30(H30), C47(H47), C48(H48), C39(H39),
 C38(H38), C42(H42), C29(H29), C15(H15), C19(H19), C11(H11), C21(H21), C1(H1),
 C6(H6), C20(H20), C24(H24), C10(H10), C2(H2), C72(H72), C76(H76), C75(H75),
 C73(H73), C3(H3), C19A(H19A), C20A(H20A), C21A(H21A), C24A(H24A), C15A(H15A),
 C12A(H12A), C11A(H11A), C10A(H10A)
6.c Fitted hexagon refined as free rotating group:
 C60(C65,C64,N63,C62,C61), C72(C71,C76,C75,N74,C73)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C81(H81A,H81B,H81C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 65 electrons were 
found in a volume of 434\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3CN], 1[H2O] per Formula Unit 
which account for 64 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              3053
_shelx_hkl_checksum              79035
_shelx_fab_checksum              43443
_olex2_submission_special_instructions 'No special instructions were received'