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_7704799
_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 H44 Dy2 F3 N8 O12, Cl, 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H65 Cl Dy2 F3 N11 O15'
_chemical_formula_weight         1465.57
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.191(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6969(6)
_cell_length_b                   15.0291(5)
_cell_length_c                   22.5627(7)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.95
_cell_measurement_theta_min      3.99
_cell_volume                     5556.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0627
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32439
_diffrn_reflns_theta_full        58.98
_diffrn_reflns_theta_max         58.98
_diffrn_reflns_theta_min         2.70
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    15.409
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+22.6488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                6808
_reflns_number_total             7969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01926g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7704799--7704801.cif.

 Adding full bibliography for 7704799--7704801.cif.
;
_cod_database_code               7704799
_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
 O4-H4
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 C24-H4
 1.926501 with sigma of 0.02
 Dy1-H4
 3.086573 with sigma of 0.02
 C36-H6
 1.924807 with sigma of 0.02
 Dy2-H6
 3.130226 with sigma of 0.02
 C10-H10
 1.93612 with sigma of 0.02
 Dy1-H10
 3.163864 with sigma of 0.02
 C30-H11
 1.937572 with sigma of 0.02
 Dy2-H11
 3.032706 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B), C17(H17A,H17B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B),
 C36(H36A,H36B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C11(H11A), C14(H14), C19(H19), C26(H26), C27(H27), C28(H28),
 C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C41(H41), C42(H42), C46(H46),
  C47(H47)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'