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_4119462
_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 Cu1 N6 O2'
_chemical_formula_sum            'C15 H14 Cu N6 O2'
_chemical_formula_weight         373.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.705(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1761(3)
_cell_length_b                   11.8084(4)
_cell_length_c                   12.5239(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1652.07(9)
_computing_cell_refinement       'TOPAS v.4.2 (Bruker AXS, 2009)'
_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                 '12-analyzer detector system'
_diffrn_measurement_device       'diffractometr at 11-BM line'
_diffrn_radiation_monochromator  'PSL DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41308
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_density_diffrn    1.5026
_exptl_crystal_F_000             764
_pd_char_colour                  blue
_pd_char_particle_morphology     'crystalline powder'
_pd_instr_location
; 
11-BM-B line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        29.000
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        28501
_pd_meas_scan_method             cont
_pd_prep_cool_rate               0
_pd_prep_pressure                101.325
_pd_prep_temperature             100(2)
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        28.499
_pd_proc_2theta_range_min        1.801
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0813
_pd_proc_ls_prof_wR_expected     0.0834
_pd_proc_ls_prof_wR_factor       0.1015
_pd_spec_mounting                'capton capillary'
_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         0.33
_refine_diff_density_min         -1.32
_refine_ls_goodness_of_fit_all   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    125
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0296
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0009
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja312347p_si_009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C15 H14 Cu1 N6 O2'
_cod_database_code               4119462
_cod_database_fobs_code          4119462