Structural Characterization, Magnetic and Luminescent Properties of Praseodymium(III)-4,4,4-Trifluoro-1-(2-Naphthyl)Butane-1,3-Dionato(1-) Complexes
Mautner, Franz A.; Bierbaumer, Florian; Fischer, Roland C.; Vicente, Ramon; Tubau, Ànnia; Ferran, Arnau; Massoud, Salah S.; Crystals 11 (2021) 179–; doi:10.3390/cryst11020179

data_1566041
_publ_section_title
;
 Structural Characterization, Magnetic and Luminescent Properties of
 Praseodymium(III)-4,4,4-Trifluoro-1-(2-Naphthyl)Butane-1,3-Dionato(1-)
 Complexes
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              179
_journal_paper_doi               10.3390/cryst11020179
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C54 H36 F9 N2 O8 Pr'
_chemical_formula_sum            'C54 H36 F9 N2 O8 Pr'
_chemical_formula_weight         1152.76
_chemical_name_common            '[PrL3(4,4'-dimethoxy-bipy]'
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.938(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2021(5)
_cell_length_b                   14.6509(6)
_cell_length_c                   24.8108(10)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      1.60
_cell_volume                     4740.7(3)
_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-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            405492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.641
_diffrn_reflns_theta_min         1.561
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+6.4055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13656
_reflns_number_total             14586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Crystals-2021-11-2-179.cif
_cod_data_source_block           rf1933
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566041
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.886