Lanthanide Complexes with 2-(Tosylamino)-benzylidene-N-(aryloyl)hydrazones: Universal Luminescent Materials
Kovalenko, Anton; Rublev, Pavel O.; Tcelykh, Lyubov O.; Goloveshkin, Alexander S.; Lepnev, Leonid S.; Burlov, Anatolii S.; Vashchenko, Andrey A.; Marciniak, Łukasz; Magerramov, Abel M.; Shikhaliyev, Namig G.; Vatsadze, Sergey Z.; Utochnikova, Valentina V.; Chemistry of Materials 31 (2019) 759–; doi:10.1021/acs.chemmater.8b03675

data_4003082
_publ_section_title
;
 Lanthanide Complexes with
 2-(Tosylamino)-benzylidene-N-(aryloyl)hydrazones: Universal Luminescent
 Materials
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              759
_journal_paper_doi               10.1021/acs.chemmater.8b03675
_journal_volume                  31
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H35 Eu N6 O8 S2'
_chemical_formula_sum            'C42 H35 Eu N6 O8 S2'
_chemical_formula_weight         967.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.6203(5)
_cell_angle_beta                 75.4586(8)
_cell_angle_gamma                84.3682(9)
_cell_formula_units_Z            2
_cell_length_a                   10.86215(15)
_cell_length_b                   11.41095(11)
_cell_length_c                   17.09812(16)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     2036.22(4)
_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    12.495
_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 =  100
 t =  0.26
;
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             976
_pd_char_colour                  white
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.00785908
_pd_meas_2theta_range_max        90.00977260
_pd_meas_2theta_range_min        4.00000000
_pd_meas_number_of_points        10945
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007859
_pd_proc_2theta_range_max        90.009773
_pd_proc_2theta_range_min        4.000000
_pd_proc_ls_background_function
;
15th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;
EDIT!
4 order hkl dependent symmetrized spherical harmonics series (Jarvinen 1993).

The coefficients used were:

            y00   1.00000
            y20   0.33467
            y21p  0.22446
            y21m  0.40955
            y22p  0.19441
            y22m  0.65191
            y40   0.08394
            y41p  0.11466
            y41m  0.13387
            y42p  0.00732
            y42m  0.08530
            y43p  0.14489
            y43m  0.16251
            y44p  0.07479
            y44m  0.15376
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.00826
_pd_proc_ls_prof_wR_expected     0.00668
_pd_proc_ls_prof_wR_factor       0.01087
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.627
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     242
_refine_ls_number_restraints     158
_refine_ls_R_I_factor            0.0032
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cm8b03675_si_002.cif
_cod_data_source_block           7
_cod_database_code               4003082