A redox-active luminescent ytterbium based single molecule magnet
Fabrice Pointillart; Boris Le Guennic; Stephane Golhen; Olivier Cador; Olivier Maury; Lahcene Ouahab; Chem.Commun. 49 (2013) 615–; doi:10.1039/c2cc37635k

data_7108761
_publ_section_title
;
 A redox-active luminescent ytterbium based single molecule magnet
;
_journal_name_full               Chem.Commun.
_journal_page_first              615
_journal_paper_doi               10.1039/c2cc37635k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C79.5 H57 Cl3 F12 N4 O16 S28 Yb2'
_chemical_formula_weight         2902.40
_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                97.135(2)
_cell_angle_beta                 95.251(2)
_cell_angle_gamma                96.738(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5275(5)
_cell_length_b                   13.2193(5)
_cell_length_c                   19.2725(8)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.24
_cell_volume                     2877.2(2)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33842
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       board
_exptl_crystal_F_000             1437
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         12888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0972P)^2^+6.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                10244
_reflns_number_total             12888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37635k.txt
_cod_data_source_block           part
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79.50 H57 Cl3 F12 N4 O16 S28 Yb2'
_cod_database_code               7108761