The peculiarities of complex formation and energy transfer processes in lanthanide complexes with 2-(tosylamino)-benzylidene-N-benzoylhydrazone
Kovalenko, Anton D.; Bushmarinov, Ivan S.; Burlov, Anatoly D.; Lepnev, Leonid; Ilina, Elena G.; Utochnikova, Valentina V.; Dalton Transactions  (2018) –; doi:10.1039/C7DT04387B

data_7045668
_publ_section_title
;
 The peculiarities of complex formation and energy transfer processes in
 lanthanide complexes with 2-(tosylamino)-benzylidene-N-benzoylhydrazone
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT04387B
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H35 Er N6 O6 S2'
_chemical_formula_sum            'C42 H35 Er N6 O6 S2'
_chemical_formula_weight         951.16
_chemical_name_mineral           adk203
_chemical_name_systematic
'erbium 2-(tosylamino)benzylidene-N-benzoylhydrazonate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.4174(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8998(3)
_cell_length_b                   9.85077(15)
_cell_length_c                   25.1072(4)
_cell_measurement_temperature    298
_cell_volume                     3945.96(11)
_computing_cell_refinement
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_collection
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_data_reduction
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material
;
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_diffrn_ambient_temperature      298
_diffrn_detector
;
1D linear
;
_diffrn_detector_type
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type
;
Bruker D8 Advance Vario
;
_diffrn_radiation_monochromator
;
Ge 111
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540596
_diffrn_source
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  17.5
 t =  0.7
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1908
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'structure refined from powder'
_pd_block_diffractogram_id       adk203profile
_pd_char_colour                  white
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.01000000
_pd_meas_2theta_range_max        89.99437024
_pd_meas_2theta_range_min        3.79576010
_pd_meas_number_of_points        8621
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        89.994370
_pd_proc_2theta_range_min        3.795760
_pd_proc_ls_background_function
;
14th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;
March-Dollase correction, refined as 0.901(3) in the (1 1 0) direction
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.03494
_pd_proc_ls_prof_wR_expected     0.96913
_pd_proc_ls_prof_wR_factor       0.03436
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
deposited belween Mylar sheets
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     210
_refine_ls_number_restraints     142
_refine_ls_R_I_factor            0.023
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7dt04387b2.cif
_cod_data_source_block           adk203
_cod_original_cell_volume        3945.95(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7045668