A Strongly Blue-Emitting Heptametallic [DyIII7] Centered-Octahedral Single-Molecule Magnet
Angelos B. Canaj; Demetrios I. Tzimopoulos; Aggelos Philippidis; George E. Kostakis; Constantinos J. Milios; Inorganic Chemistry 51 (2012) 7451–7453; doi:10.1021/ic301038q

data_4329774
_publ_section_title
;
 A Strongly Blue-Emitting Heptametallic [DyIII7] Centered-Octahedral
 Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7451
_journal_page_last               7453
_journal_paper_doi               10.1021/ic301038q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C143 H126 Dy7 N10 O35'
_chemical_formula_weight         3682.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.751(5)
_cell_angle_beta                 92.468(5)
_cell_angle_gamma                110.717(5)
_cell_formula_units_Z            2
_cell_length_a                   18.5212(10)
_cell_length_b                   19.1208(12)
_cell_length_c                   21.8744(13)
_cell_measurement_reflns_used    74494
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      1.14
_cell_volume                     7199.0(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.7108
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         27033
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                15028
_reflns_number_total             27033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301038q_si_002.cif
_cod_data_source_block           at287
_cod_original_cell_volume        7199.0(7)
_cod_database_code               4329774