Dehydration-Hydration Switching of Single-Molecule Magnet Behavior and Visible Photoluminescence in a Cyanido-Bridged Dy<sup>III</sup>Co<sup>III</sup> Framework.
Xin, Yue; Wang, Junhao; Zychowicz, Mikolaj; Zakrzewski, Jakub J.; Nakabayashi, Koji; Sieklucka, Barbara; Chorazy, Szymon; Ohkoshi, Shin-Ichi; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b09103

data_4127331
_publ_section_title
;
 Dehydration-Hydration Switching of Single-Molecule Magnet Behavior and
 Visible Photoluminescence in a Cyanido-Bridged
 Dy<sup>III</sup>Co<sup>III</sup> Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09103
_journal_year                    2019
_chemical_formula_moiety         '2(C3 H2 Co0.50 Dy0.50 N3 O), 2(H2 O)'
_chemical_formula_sum            'C6 H8 Co Dy N6 O4'
_chemical_formula_weight         449.61
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-07-11T21:02:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3151(5)
_cell_length_b                   12.6818(10)
_cell_length_c                   13.5464(9)
_cell_measurement_reflns_used    5994
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.469
_cell_measurement_theta_min      3.213
_cell_measurement_wavelength     0.71075
_cell_volume                     1256.68(16)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.213
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.501
_refine_diff_density_min         -3.957
_refine_diff_density_rms         0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_reflns         809
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.29
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+13.5405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0
_reflns_number_gt                777
_reflns_number_total             809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09103_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4127331