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_1549644
_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_formula_moiety
'C134 H124 Dy10 N32 O54 P4, 10(H2 O), 2(H2 O)'
_chemical_formula_sum            'C134 H148 Dy10 N32 O66 P4'
_chemical_formula_weight         5011.71
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.969(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.653(3)
_cell_length_b                   14.5645(19)
_cell_length_c                   26.067(3)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.381
_cell_measurement_theta_min      2.275
_cell_volume                     8617.5(18)
_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 0.997
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.819
_refine_diff_density_min         -2.614
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         16870
_refine_ls_number_restraints     924
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.025
_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^+690.6492P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10326
_reflns_number_total             16870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01228h2.cif
_cod_data_source_block           I-UV
_cod_depositor_comments
'Adding full bibliography for 1549643--1549647.cif.'
_cod_original_cell_volume        8617.4(19)
_cod_database_code               1549644
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.719
_shelxl_version_number           2013-2
_shelx_res_checksum              26047