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_7705472
_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 Tm'
_chemical_formula_sum            'C45 H29 N2 O12 Tm'
_chemical_formula_weight         958.63
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-20
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.184(5)
_cell_angle_beta                 91.711(6)
_cell_angle_gamma                99.498(6)
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_cell_length_b                   12.9725(9)
_cell_length_c                   14.1866(9)
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_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.61
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_computing_data_collection       'X-AREA 1.86 (Stoe & Cie, 2018)'
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_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (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 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1270 frames, 40-60 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  0.0772
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            57568
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_min         2.610
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.500
_diffrn_source_power             0.0325
_diffrn_source_type              'Axo Astix-f Microfocus source'
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-AREA 1.86 (Stoe & Cie, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7008
_reflns_number_total             10407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02614j2.cif
_cod_data_source_block           Tm-phen
_cod_depositor_comments
'Adding full bibliography for 7705471--7705478.cif.'
_cod_original_cell_volume        1957.9(2)
_cod_database_code               7705472
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              78797