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_7705471
_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 H31 Eu N2 O13, 1.5(H2 O)'
_chemical_formula_sum            'C45 H34 Eu N2 O14.5'
_chemical_formula_weight         986.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-06-21
_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                90
_cell_angle_beta                 90.983(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6208(3)
_cell_length_b                   17.3161(3)
_cell_length_c                   18.5812(4)
_cell_measurement_reflns_used    69972
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.05
_cell_volume                     4381.90(15)
_computing_cell_refinement       'X-AREA 1.82'
_computing_data_collection       'X-AREA 1.82 (Stoe & Cie, 2018)'
_computing_data_reduction        'X-AREA 1.82'
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1619 frames, 30-40 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  0.0768
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            156004
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         24.353
_diffrn_reflns_theta_min         2.048
_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    0.806
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-AREA 1.82 (Stoe & Cie, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             1988
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.021
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     604
_refine_ls_number_reflns         14574
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.5036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9832
_reflns_number_total             14574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02614j2.cif
_cod_data_source_block           Eu-phen
_cod_depositor_comments
'Adding full bibliography for 7705471--7705478.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C45 H34 Eu N2 O14.50'
_cod_database_code               7705471
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              42111