An investigation into the magnetic interactions in a series of Dy<sub>2</sub> single-molecule magnets.
Jin, Chaoyi; Li, Xiao-Lei; Liu, Zhiliang; Mansikkamäki, Akseli; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10477–10485; doi:10.1039/d0dt01926g

data_7704801
_publ_section_title
;
 An investigation into the magnetic interactions in a series of
 Dy<sub>2</sub> single-molecule magnets.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10477
_journal_page_last               10485
_journal_paper_doi               10.1039/d0dt01926g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H47 Dy2 N9 O11 S, C H4 O'
_chemical_formula_sum            'C41 H51 Dy2 N9 O12 S'
_chemical_formula_weight         1218.97
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.407(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5797(6)
_cell_length_b                   21.9434(9)
_cell_length_c                   15.8475(7)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    173
_cell_measurement_theta_max      59.42
_cell_measurement_theta_min      3.71
_cell_volume                     4541.0(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27644
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        59.412
_diffrn_reflns_theta_max         59.412
_diffrn_reflns_theta_min         3.384
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    18.436
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6554
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0358P)^2^+12.1427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5700
_reflns_number_total             6554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01926g2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7704799--7704801.cif.

 Adding full bibliography for 7704799--7704801.cif.
;
_cod_database_code               7704801
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 H3-H2
 2.5 with sigma of 0.02
 C25-H8
 1.887906 with sigma of 0.02
 Dy2-H8
 3.066052 with sigma of 0.02
 C14-H7
 1.885022 with sigma of 0.02
 Dy2-H7
 2.896987 with sigma of 0.02
 C34-H3
 1.881468 with sigma of 0.02
 Dy1-H3
 3.026064 with sigma of 0.02
 C5-H2
 1.903468 with sigma of 0.02
 Dy1-H2
 3.185409 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Everything fixed:
 O3, H3, O4, O9, O2, H2, O1, O8, H8, O10, N1, N2, O11, N3, N4
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C21(H21A,H21B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C32(H32A,H32B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C13(H13), C19(H19), C20(H20), C23(H23), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C35(H35), C37(H37), C41(H41)
4.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
4.e Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_shelx_res_checksum              60278
_olex2_submission_special_instructions 'No special instructions were received'