Modulating spin dynamics of LnIII-radical complexes by using different coligand
Tian, Li; Li, Ting; Zhou, Shang Yong; Li, Xin; Liu, Zhong Yi; Guo, Jian Hua; Liao, Dai-zheng; RSC Adv.  (2015) –; doi:10.1039/C5RA21991D

data_7223575
_publ_section_title
;
 Modulating spin dynamics of LnIII-radical complexes by using different
 coligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA21991D
_journal_year                    2015
_chemical_formula_sum            'C40 H26 Dy2 F36 N5 O16'
_chemical_formula_weight         1841.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14hr7m
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.805(5)
_cell_length_b                   24.464(5)
_cell_length_c                   23.177(5)
_cell_measurement_reflns_used    17088
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8984
_cell_measurement_theta_min      1.6648
_cell_volume                     12567(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49559
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_correction_T_min  1.0000
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.00059(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         11083
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+146.5271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                9011
_reflns_number_total             11083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra21991d2.cif
_cod_data_source_block           shelxl_sqd
_cod_original_cell_volume        12567(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223575