Cyclic OFF/Part/ON switching of single-molecule magnet behaviours via multistep single-crystal-to-single-crystal transformation between discrete Fe(ii)-Dy(iii) complexes.
Chen, Wen-Bin; Chen, Yan-Cong; Huang, Guo-Zhang; Liu, Jun-Liang; Jia, Jian-Hua; Tong, Ming-Liang; Chemical communications (Cambridge, England) 54 (2018) 10886–10889; doi:10.1039/c8cc04989k

data_7122308
_publ_section_title
;
 Cyclic OFF/Part/ON switching of single-molecule magnet behaviours via
 multistep single-crystal-to-single-crystal transformation between
 discrete Fe(ii)-Dy(iii) complexes.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10886
_journal_page_last               10889
_journal_paper_doi               10.1039/c8cc04989k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C29 H33 Dy Fe N9 O6 S, C N S, 2(O)'
_chemical_formula_sum            'C30 H37 Dy Fe N10 O8 S2'
_chemical_formula_weight         948.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                111.4050(10)
_cell_angle_beta                 112.6130(10)
_cell_angle_gamma                98.3890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5138(5)
_cell_length_b                   13.4439(6)
_cell_length_c                   13.7508(6)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.265
_cell_measurement_theta_min      2.817
_cell_volume                     1874.72(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42169
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.937
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0603 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.9148. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.109
_refine_diff_density_max         2.984
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0457P)^2^+10.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7529
_reflns_number_total             8156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04989k2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7122308--7122310.cif.'
_cod_database_code               7122308
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.770
_shelx_estimated_absorpt_t_min   0.677
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W
 At 1.5 times of:
  All C(H,H,H) groups, {H2WA,H2WB} of O2W, All O(H) groups
2. Shared sites
{S2, O4W}
{N10, O3W}
{S3, O6W}
{N11, O5W}
3. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq, Uanis(S3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(S2) = Uanis(O4W)
Uanis(N10) = Uanis(O3W)
Uanis(S3) = Uanis(O6W)
Uanis(N11) = Uanis(O5W)
4. Others
 Fixed Sof: S2(0.5) N10(0.5) C30(0.5) S3(0.5) N11(0.5) C31(0.5) O3W(0.5)
 O4W(0.5) O5W(0.5) O6W(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Rotating group:
 O2W(H2WA,H2WB)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
  C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'