Coumarin-lanthanide based compounds with SMM behavior and high quantum yield luminescence.
Arauzo, A.; Gasque, L.; Fuertes, S.; Tenorio, C.; Bernès, S; Bartolomé, E; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13671–13684; doi:10.1039/d0dt02614j

data_7705474
_publ_section_title
;
 Coumarin-lanthanide based compounds with SMM behavior and high quantum
 yield luminescence.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13671
_journal_page_last               13684
_journal_paper_doi               10.1039/d0dt02614j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45 H29 N2 O12 Tb, 0.5(H2 O)'
_chemical_formula_sum            'C45 H30 N2 O12.5 Tb'
_chemical_formula_weight         957.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-27
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.500(5)
_cell_angle_beta                 92.593(5)
_cell_angle_gamma                98.423(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0672(7)
_cell_length_b                   13.0523(8)
_cell_length_c                   14.2639(9)
_cell_measurement_reflns_used    20255
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.34
_cell_volume                     1966.1(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics
'XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PublCif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100K R'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1579 frames, 15-20 s/frame, 1 deg./frame, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  -90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63684
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.039
_diffrn_source_type              'Axo Astix-f Microfocus source'
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-AREA (Stoe & Cie, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       prism
_exptl_crystal_F_000             958
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10452
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6372
_reflns_number_total             10452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02614j2.cif
_cod_data_source_block           Tb-phen
_cod_depositor_comments
'Adding full bibliography for 7705471--7705478.cif.'
_cod_original_formula_sum        'C45 H30 N2 O12.50 Tb'
_cod_database_code               7705474
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              25643