Neodymium β-diketonate showing slow magnetic relaxation and acting as a ratiometric thermometer based on near-infrared emission
Kumar, Kunal; Abe, Daisuke; Komori-Orisaku, Keiko; Stefańczyk, Olaf; Nakabayashi, Koji; Shakirova, Julia R.; Tunik, Sergey P.; Ohkoshi, Shin-ichi; RSC Advances 9 (2019) 23444–; doi:10.1039/C9RA03276B

data_7233283
_publ_section_title
;
 Neodymium \b-diketonate showing slow magnetic relaxation and acting as a
 ratiometric thermometer based on near-infrared emission
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              23444
_journal_paper_doi               10.1039/C9RA03276B
_journal_volume                  9
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H18 F9 N Nd O8 S3'
_chemical_formula_sum            'C29 H18 F9 N Nd O8 S3'
_chemical_formula_weight         919.86
_chemical_name_systematic
4-pyridinol-aqua-tris(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato)-neodymium
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-28T20:38:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-28 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                79.269(6)
_cell_angle_beta                 84.424(6)
_cell_angle_gamma                81.211(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2196(3)
_cell_length_b                   12.3454(5)
_cell_length_c                   13.2336(5)
_cell_measurement_reflns_used    14264
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.14
_cell_volume                     1617.09(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15634
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.141
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_preparation       Luminescent,Luminescent
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.9843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0
_reflns_number_gt                6664
_reflns_number_total             7353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03276b2.cif
_cod_data_source_block           NdTTA3_4OHpy_296K
_cod_database_code               7233283
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              17235