Influence of external magnetic field and magnetic-site dilution on the magnetic dynamics of a one-dimensional Tb(III)-radical complex
Leilei Li; Shuang Liu; Han Li; Wei Shi; Peng Cheng; Chem.Commun. 51 (2015) 10933–; doi:10.1039/C5cc01889G

data_7117374
_publ_section_title
;
 Influence of external magnetic field and magnetic-site dilution on the
 magnetic dynamics of a one-dimensional Tb(III)-radical complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              10933
_journal_paper_doi               10.1039/C5cc01889G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C30 H22 F18 N2 O10 Tb'
_chemical_formula_sum            'C30 H22 F18 N2 O10 Tb'
_chemical_formula_weight         1071.42
_chemical_name_systematic        Tb-NITPhCOOMe-1D
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.8680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7995(2)
_cell_length_b                   15.2788(2)
_cell_length_c                   24.2492(3)
_cell_measurement_reflns_used    10296
_cell_measurement_temperature    128.05(10)
_cell_measurement_theta_max      28.7930
_cell_measurement_theta_min      3.5110
_cell_volume                     3899.77(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      128.05(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0309533000
_diffrn_orient_matrix_UB_12      -0.0187174000
_diffrn_orient_matrix_UB_13      -0.0255229000
_diffrn_orient_matrix_UB_21      0.0464751000
_diffrn_orient_matrix_UB_22      -0.0277611000
_diffrn_orient_matrix_UB_23      -0.0058084000
_diffrn_orient_matrix_UB_31      -0.0221740000
_diffrn_orient_matrix_UB_32      -0.0321728000
_diffrn_orient_matrix_UB_33      0.0198117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16090
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            deep-blue
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0225P)^2^+2.9021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                6037
_reflns_number_total             6842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01889g2.cif
_cod_data_source_block           1
_cod_database_code               7117374
_chemical_oxdiff_formula         c1tb1
_chemical_oxdiff_usercomment     tbl5a
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F18B) \\sim Ueq, Uanis(F17B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
3. Others
 Sof(F17B)=Sof(F16B)=Sof(F18B)=1-FVAR(1)
 Sof(F18A)=Sof(F17A)=Sof(F16A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C10(H10), C13(H13), C28(H28), C23(H23), C18(H18)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C),
 C6(H6A,H6B,H6C)
;