Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min; Chemical science 9 (2018) 6424–6433; doi:10.1039/c8sc01228h

data_1549647
_publ_section_title
;
 Reversible ON-OFF switching of single-molecule-magnetism associated with
 single-crystal-to-single-crystal structural transformation of a
 decanuclear dysprosium phosphonate.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              6424
_journal_page_last               6433
_journal_paper_doi               10.1039/c8sc01228h
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C68 H63 Dy5 N16 O26 P2, C70 H67 Dy5 N16 O26 P2, 2(C H Cl3)'
_chemical_formula_sum            'C140 H132 Cl6 Dy10 N32 O52 P4'
_chemical_formula_weight         5056.35
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-01-28 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.7135(7)
_cell_length_b                   26.7135(7)
_cell_length_c                   71.325(4)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.583
_cell_measurement_theta_min      2.346
_cell_volume                     44079(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            127761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             21906
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.537
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.510(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         22630
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+2996.8516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                20204
_reflns_number_total             22630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01228h2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 1549643--1549647.cif.'
_cod_database_code               1549647
_shelx_estimated_absorpt_t_min   0.301
_shelx_estimated_absorpt_t_max   0.383
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              70732
_shelx_fab_checksum              76994