Lanthanide(III) Based Complexes Containing 5,7-Dimethyl-1,2,4-triazolo[1,5-a ]pyrimidine as Long-Lived Photoluminescent Antiparasitic Agents
Esteban-Parra, Ginés M.; Moscoso, Inmaculada; Cepeda, Javier; García, Jose A.; Sánchez-Moreno, Manuel; Rodríguez-Diéguez, Antonio; Quirós, Miguel; European Journal of Inorganic Chemistry 2020 (2020) 308–; doi:10.1002/ejic.201901119

data_3000254
_publ_section_title
;
 Lanthanide(III) Based Complexes Containing
 5,7-Dimethyl-1,2,4-triazolo[1,5-a ]pyrimidine as Long-Lived
 Photoluminescent Antiparasitic Agents
;
_journal_issue                   3
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              308
_journal_paper_doi               10.1002/ejic.201901119
_journal_volume                  2020
_journal_year                    2020
_chemical_formula_moiety         'Dy H6 N3 O12, 3(C7 H8 N4)'
_chemical_formula_sum            'C21 H30 Dy N15 O12'
_chemical_formula_weight         847.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.5403(18)
_cell_length_b                   16.3831(12)
_cell_length_c                   28.2358(19)
_cell_measurement_reflns_used    9093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.52
_cell_volume                     12922.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            107209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.788
_diffrn_reflns_theta_min         2.165
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         16709
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+45.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10694
_reflns_number_total             16709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dydmtp.cif
_cod_data_source_block           dydmtp
_cod_depositor_comments
'Releasing structure 3000254 into public domain as published material.'
_cod_database_code               3000254
_cod_database_fobs_code          3000254
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.672