Reversible Switching from Antiferro- to Ferromagnetic Behavior by Solvent-Mediated, Thermally-Induced Phase Transitions in a Trimorphic MOF-Based Magnetic Sponge System
Mario Wriedt; Andrey A. Yakovenko; Gregory J. Halder; Andrey V. Prosvirin; Kim R. Dunbar; Hong-Cai Zhou; Journal of the American Chemical Society 135 (2013) 4040–4050; doi:10.1021/ja312347p

data_4119458
_publ_section_title
;
 Reversible Switching from Antiferro- to Ferromagnetic Behavior by
 Solvent-Mediated, Thermally-Induced Phase Transitions in a Trimorphic
 MOF-Based Magnetic Sponge System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4040
_journal_page_last               4050
_journal_paper_doi               10.1021/ja312347p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C15 H14 Cu N6 O2, 2(H2 O)'
_chemical_formula_sum            'C15 H14 Cu N6 O4'
_chemical_formula_weight         405.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.969(6)
_cell_angle_beta                 72.081(7)
_cell_angle_gamma                65.936(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0102(8)
_cell_length_b                   10.0302(9)
_cell_length_c                   11.2964(8)
_cell_measurement_temperature    100(2)
_cell_volume                     873.51(13)
_computing_cell_refinement       'TOPAS v.4.2 (Bruker AXS, 2009)'
_computing_data_reduction        'Fit 2D (Hammersley, 1996)'
_computing_molecular_graphics    'DIAMOND 3 (Brandenburg, 2005)'
_computing_publication_material  'Jana 2006 (Palatinus, 2007)'
_computing_structure_refinement  'Jana 2006 (Palatinus, 2007)'
_computing_structure_solution    'FOX (Favre-Nicolin, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Imaging Plate'
_diffrn_detector_type            Mar345
_diffrn_measurement_device       'diffractometr at 1-BM line'
_diffrn_radiation_monochromator  'PSL DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6124
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.859
_exptl_crystal_density_diffrn    1.5426
_exptl_crystal_F_000             414
_pd_char_colour                  blue
_pd_char_particle_morphology     'samll crystalline powder'
_pd_instr_location
; 
1-BM-C line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.018
_pd_meas_2theta_range_max        34.991
_pd_meas_2theta_range_min        1.146
_pd_meas_number_of_points        1935
_pd_meas_scan_method             fixed
_pd_prep_cool_rate               180
_pd_prep_pressure                101.325
_pd_prep_temperature             100(2)
_pd_proc_2theta_range_inc        0.018
_pd_proc_2theta_range_max        34.939
_pd_proc_2theta_range_min        3.001
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0443
_pd_proc_ls_prof_wR_expected     0.0170
_pd_proc_ls_prof_wR_factor       0.0585
_pd_spec_mounting                'capton capillary with He exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10.0
_pd_spec_size_equat              0.9
_pd_spec_size_thick              0.9
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_all   3.450
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    94
_refine_ls_number_parameters     51
_refine_ls_number_restraints     7
_refine_ls_R_I_factor            0.0549
_refine_ls_shift/su_max          0.0225
_refine_ls_shift/su_mean         0.0011
_refine_ls_weighting_scheme      sigma
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_cod_data_source_block           I
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