Spin Dynamics in the Negatively Charged Terbium (III) Bis-phthalocyaninato Complex
Francesca Branzoli; Pietro Carretta; Marta Filibian; Giorgio Zoppellaro; Michael J. Graf; Jose R. Galan-Mascaros; Olaf Fuhr; Susan Brink; Mario Ruben; Journal of the American Chemical Society 131 (2009) 4387–4396; doi:10.1021/ja808649g

data_4104094
_publ_section_title
;
 Spin Dynamics in the Negatively Charged Terbium (III)
 Bis-phthalocyaninato Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4387
_journal_page_last               4396
_journal_paper_doi               10.1021/ja808649g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C128 H182 Br3 N20 O3 Tb'
_chemical_formula_weight         2447.59
_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                 100.764(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.807(2)
_cell_length_b                   37.015(5)
_cell_length_c                   25.127(5)
_cell_measurement_temperature    120(2)
_cell_volume                     12616(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker Nonius area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.34250
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64949
_diffrn_reflns_theta_full        10.97
_diffrn_reflns_theta_max         10.97
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.846
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0048(5)
_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   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         17144
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.280
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                11177
_reflns_number_total             17144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808649g_si_001.cif
_cod_data_source_block           c:\t\tb_p21c\tb_p21c
_cod_original_cell_volume        12616(3)
_cod_database_code               4104094