New Families of Hetero-tri-spin 2p-3d-4f Complexes: Synthesis, Crystal Structures, and Magnetic Properties.
Escobar, Lívia B L; Guedes, Guilherme P.; Soriano, Stéphane; Speziali, Nivaldo L.; K Jordão, Alessandro; Cunha, Anna Claudia; Ferreira, Vitor F.; Maxim, Catalin; Novak, Miguel A.; Andruh, Marius; Vaz, Maria G. F.; Inorganic chemistry 53 (2014) 7508–7517; doi:10.1021/ic5008044

data_4340081
_publ_section_title
;
 New Families of Hetero-tri-spin 2p-3d-4f Complexes: Synthesis, Crystal
 Structures, and Magnetic Properties.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7508
_journal_page_last               7517
_journal_paper_doi               10.1021/ic5008044
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C49 H29 Cu3 F48 N4 O21 Tb2'
_chemical_formula_sum            'C49 H29 Cu3 F48 N4 O21 Tb2'
_chemical_formula_weight         2430.27
_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_date             2013-06-11T21:09:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.453(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8300(5)
_cell_length_b                   25.5701(12)
_cell_length_c                   24.6041(13)
_cell_measurement_temperature    293(2)
_cell_volume                     7911.0(6)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and Mercury 3.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       '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  0.1359
_diffrn_reflns_av_unetI/netI     0.095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55058
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         13884
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+79.6033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                10050
_reflns_number_total             13973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008044_si_005.cif
_cod_data_source_block           b5
_cod_depositor_comments
'Adding full bibliography for 4340079--4340083.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340081