Luminescent complexes of Eu3+,Tb3+ and Gd3+ nitrates with polytopic ligand 2,4,6-tris(1H-pyrazol-1-yl)-1,3,5-triazine
Kordeyro Magrino, D.A.; Korshunov, V.M.; Lyssenko, K.A.; Gontcharenko, V.E.; Belousov, Yu.A.; Pettinari, C.; Taydakov, I.V.; Inorganica Chimica Acta 510 (2020) 119764–; doi:10.1016/j.ica.2020.119764

data_1564419
_publ_section_title
;
 Luminescent complexes of Eu3+,Tb3+ and Gd3+ nitrates with polytopic
 ligand 2,4,6-tris(1H-pyrazol-1-yl)-1,3,5-triazine
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119764
_journal_paper_doi               10.1016/j.ica.2020.119764
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C12 H11 Gd N12 O10, H2 O'
_chemical_formula_sum            'C12 H13 Gd N12 O11'
_chemical_formula_weight         658.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.632(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4626(4)
_cell_length_b                   12.5841(7)
_cell_length_c                   22.1623(12)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.22
_cell_measurement_theta_min      2.2
_cell_volume                     2077.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            435614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.499
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.574
_exptl_transmission_factor_min   0.420
_refine_diff_density_max         1.504
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         21290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+1.5331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18603
_reflns_number_total             21290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2020-510-119764.cif
_cod_data_source_block           hf
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564419
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.574