Slow magnetic relaxation and antiferromagnetic ordering in a one dimensional nitronyl nitroxide‒Tb(iii) chain
Liu, Ruina; Zhang, Congming; Mei, Xuelan; Hu, Peng; Tian, Haixia; Li, Licun; Liao, Daizheng; Sutter, Jean-Pascal; New Journal of Chemistry 36 (2012) 2088–; doi:10.1039/c2nj40570a

data_7054085
_publ_section_title
;
 Slow magnetic relaxation and antiferromagnetic ordering in a one
 dimensional nitronyl nitroxide--Tb(iii) chain
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2088
_journal_paper_doi               10.1039/c2nj40570a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C234 H153 Br9 F162 Gd9 N18 O72 S9'
_chemical_formula_weight         9869.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4890(8)
_cell_length_b                   39.5013(17)
_cell_length_c                   47.111(2)
_cell_measurement_reflns_used    34717
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0023
_cell_measurement_theta_min      1.6984
_cell_volume                     34209(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_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  0.1568
_diffrn_reflns_av_sigmaI/netI    0.2311
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            176724
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19008
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.636
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2287
_refine_ls_number_reflns         58460
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+258.7129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.3130
_reflns_number_gt                26614
_reflns_number_total             58460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40570a.txt
_cod_data_source_block           Gd
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054085