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_7704800
_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         'C39 H48 Cl Dy2 N8 O11, Cl, 2(C H4 O)'
_chemical_formula_sum            'C41 H56 Cl2 Dy2 N8 O13'
_chemical_formula_weight         1264.83
_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_date             2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-25 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.994(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7089(4)
_cell_length_b                   28.6894(12)
_cell_length_c                   15.6149(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.916
_cell_measurement_theta_min      3.080
_cell_volume                     4611.7(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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30217
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        59.019
_diffrn_reflns_theta_max         59.019
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    18.816
_exptl_absorpt_correction_T_max  0.023
_exptl_absorpt_correction_T_min  0.022
_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    1.822
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+15.6964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5692
_reflns_number_total             6614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01926g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7704799--7704801.cif.

 Adding full bibliography for 7704799--7704801.cif.
;
_cod_database_code               7704800
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.117
_shelx_estimated_absorpt_t_min   0.071
_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
 O3-H3
 0.87 with sigma of 0.01
 O2-H2
 0.87 with sigma of 0.01
 O7-H7
 0.87 with sigma of 0.01
 O4-H4
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 O13-C41
 1.3 with sigma of 0.02
 C11-H3
 1.932545 with sigma of 0.02
 Dy1-H3
 3.204745 with sigma of 0.02
 C16-H2
 1.932678 with sigma of 0.02
 Dy1-H2
 3.118296 with sigma of 0.02
 C31-H7
 1.913343 with sigma of 0.02
 Dy2-H7
 3.174902 with sigma of 0.02
 C39-H4
 1.862586 with sigma of 0.02
 Dy1-H4
 2.942283 with sigma of 0.02
 C29-H8
 1.911004 with sigma of 0.02
 Dy2-H8
 3.073488 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B),
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C8(H8A), C12(H12), C17(H17), C20(H20), C23(H23), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C32(H32), C35(H35), C36(H36)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C)
3.d Idealised tetrahedral OH refined as rotating group:
 O12(H12A), O13(H13)
;
_shelx_res_checksum              11663
_olex2_submission_special_instructions 'No special instructions were received'