Heterodinuclear (Sm, Tb) lanthanide pivalates with heterocyclic N-donors: synthesis, structure, thermal behavior, magnetic and photoluminescence properties
Fomina, Irina; Dobrokhotova, Zhanna; Ilyukhin, Andrey Borisovich; Zhilov, Valery; Bogomyakov, Artem Stepanovich; Antoshkov, Andrey; Zavorotnii, Yurii S.; Gerasimova, Vasilisa; Novotortsev, Vladimir M.; Eremenko, Igor Leonidovich; Dalton Trans.  (2014) –; doi:10.1039/C4DT02590C

data_7032726
_publ_section_title
;
 Heterodinuclear (Sm, Tb) lanthanide pivalates with heterocyclic N-donors:
 synthesis, structure, thermal behavior, magnetic and photoluminescence
 properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C4DT02590C
_journal_year                    2014
_chemical_formula_moiety         'C78 H86 N4 O12 Sm Tb, 1.75(C2 H6 O)'
_chemical_formula_sum            'C81.5 H96.5 N4 O13.75 Sm Tb'
_chemical_formula_weight         1661.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-09-26T08:56:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.5730(10)
_cell_angle_beta                 90.8990(10)
_cell_angle_gamma                97.9340(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2129(10)
_cell_length_b                   14.3749(12)
_cell_length_c                   23.947(2)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.16
_cell_volume                     4089.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.63
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1701
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         18812
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                12958
_reflns_number_total             18812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02590c2.cif
_cod_data_source_block           2a.1.75EtOH
_cod_original_formula_sum        'C81.50 H96.50 N4 O13.75 Sm Tb'
_cod_database_code               7032726