Designing asymmetric Dy<sub>2</sub> single-molecule magnets with two-step relaxation processes by the modification of the coordination environments of Dy(iii) ions.
Huang, Yuan; Li, Jia-Xin; Ge, Yu; Zhang, Xia-Mei; Xu, Yang; Li, Yahong; Zhang, Yi-Quan; Yao, Jin-Lei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8976–8984; doi:10.1039/d0dt01619e

data_7704641
_publ_section_title
;
 Designing asymmetric Dy<sub>2</sub> single-molecule magnets with two-step
 relaxation processes by the modification of the coordination environments
 of Dy(iii) ions.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8976
_journal_page_last               8984
_journal_paper_doi               10.1039/d0dt01619e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H30 Cl2 Dy2 N3 O13, C6 H16 N'
_chemical_formula_sum            'C40 H46 Cl2 Dy2 N4 O13'
_chemical_formula_weight         1186.71
_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     dual
_audit_creation_date             2019-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.610(2)
_cell_angle_beta                 106.439(2)
_cell_angle_gamma                94.958(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9104(5)
_cell_length_b                   13.6490(7)
_cell_length_c                   17.3574(9)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.47
_cell_volume                     2198.0(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.467
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1603 before and 0.0863 after correction.
The Ratio of minimum to maximum transmission is 0.6644.
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    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0249P)^2^+2.3338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8225
_reflns_number_total             10131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01619e2.cif
_cod_data_source_block           b190907a_0m
_cod_depositor_comments
'Adding full bibliography for 7704641--7704642.cif.'
_cod_database_code               7704641
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.536
_shelx_estimated_absorpt_t_min   0.536
_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
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C14(H14), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C27(H27), C29(H29), C32(H32)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              41379
_olex2_submission_special_instructions 'No special instructions were received'