Enhanced energy barriers triggered by magnetic anisotropy modulation via tuning the functional groups on the bridging ligands in Dy<sub>2</sub> single-molecule magnets.
Qin, Yaru; Jing, Yu; Ge, Yu; Liu, Wei; Li, Yahong; Zhang, Yi-Quan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15197–15205; doi:10.1039/c8dt03506g

data_7047704
_publ_section_title
;
 Enhanced energy barriers triggered by magnetic anisotropy modulation via
 tuning the functional groups on the bridging ligands in Dy<sub>2</sub>
 single-molecule magnets.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15197
_journal_page_last               15205
_journal_paper_doi               10.1039/c8dt03506g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C32 H34 Dy2 N4 O14'
_chemical_formula_sum            'C32 H34 Dy2 N4 O14'
_chemical_formula_weight         1023.63
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-09-27 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.623(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.996(2)
_cell_length_b                   13.699(2)
_cell_length_c                   15.727(2)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.24
_cell_volume                     3637.3(8)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29096
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.608
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1566 before and 0.0859 after correction. The Ratio of minimum to maximum transmission is 0.5312. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     554
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0437
_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^)+17.4546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5392
_reflns_number_total             6387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03506g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047703--7047704.cif.'
_cod_original_cell_volume        3637.2(9)
_cod_database_code               7047704
_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
 O14-H14
 0.87 with sigma of 0.01
 O8-H8
 0.87 with sigma of 0.01
 C32-H14
 1.956713 with sigma of 0.02
 Dy2-H14
 2.9118 with sigma of 0.02
 C31-H8
 1.949719 with sigma of 0.02
 Dy1-H8
 2.963593 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C14(H14A), C6(H6), C13(H13), C24(H24), C12(H12), C26(H26),
 C29(H29), C5(H5), C9(H9), C21(H21), C27(H27), C28(H28), C20(H20), C19(H19)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              54814
_olex2_submission_special_instructions 'No special instructions were received'