Antiferromagnetic coupling between rare earth ions and semiquinones in a series of 1:1 complexes.
Caneschi, Andrea; Dei, Andrea; Gatteschi, Dante; Poussereau, Sandrine; Sorace, Lorenzo; Dalton transactions (Cambridge, England : 2003)  (2004) 1048–1055; doi:10.1039/b401144a

data_7014098
_publ_section_title
;
 Antiferromagnetic coupling between rare earth ions and semiquinones in
 a series of 1:1 complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1048
_journal_page_last               1055
_journal_paper_doi               10.1039/b401144a
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12.5 H12.5 B1 Ho.5 N6 O1'
_chemical_formula_sum            'C12.5 H12.5 B Ho0.5 N6 O'
_chemical_formula_weight         356.06
_chemical_name_common            Ho(HBPz)3(TRP)
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   9.416(5)
_cell_length_b                   9.416(5)
_cell_length_c                   32.226(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      2.25
_cell_volume                     2857(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'enraf nonius cad4'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4849
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  120
_diffrn_standards_number         78
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  .9921
_exptl_absorpt_correction_T_min  .6113
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated octahedron'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.148
_refine_diff_density_min         -2.122
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0223P)^2^+3.6652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2630
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401144a.txt
_cod_data_source_block           hotrp43
_cod_original_sg_symbol_H-M      P43212
_cod_original_formula_sum        'C12.50 H12.50 B Ho0.50 N6 O'
_cod_database_code               7014098