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_1549645
_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                 112.968(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   14.5657(11)
_cell_length_c                   26.0805(18)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.534
_cell_measurement_theta_min      2.613
_cell_volume                     8609.3(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
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_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    4.415
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            orange
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_exptl_crystal_size_mid          0.300
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_refine_diff_density_min         -3.649
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0832
_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^+390.6493P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11895
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01228h2.cif
_cod_data_source_block           I-A-Ar-cool
_cod_depositor_comments
'Adding full bibliography for 1549643--1549647.cif.'
_cod_database_code               1549645
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_shelx_estimated_absorpt_t_max   0.472
_shelxl_version_number           2013-2
_shelx_res_checksum              32259