Deciphering intersystem crossing and energy transfer mechanisms in a nonacoordinated ternary europium(iii) complex: a combined spectroscopic and theoretical study
Al-Sharji, Houda; Ilmi, Rashid; Oliveira, Willyan F.; Al-Saadi, Balqees S.; Dutra, José D. L.; Abou-Zied, Osama K.; Raithby, Paul R.; Khan, Muhammad S.; RSC Advances 14 (2024) 32573–32582; doi:10.1039/D4RA06727D

data_7249461
_publ_section_title
;
 Deciphering intersystem crossing and energy transfer mechanisms in a
 nonacoordinated ternary europium(iii) complex: a combined spectroscopic
 and theoretical study
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              32573
_journal_page_last               32582
_journal_paper_doi               10.1039/D4RA06727D
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H18 Eu F18 N3 O6'
_chemical_formula_sum            'C36 H18 Eu F18 N3 O6'
_chemical_formula_weight         1082.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-07-15 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.648(3)
_cell_length_b                   30.273(5)
_cell_length_c                   22.438(4)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.820
_cell_measurement_theta_min      2.480
_cell_volume                     11988(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            174199
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.701
_diffrn_reflns_theta_min         0.673
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0690 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8095.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.175
_refine_diff_density_max         10.828
_refine_diff_density_min         -2.820
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1755
_refine_ls_number_reflns         30923
_refine_ls_number_restraints     1907
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0954
_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^)+(0.1353P)^2^+157.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                28144
_reflns_number_total             30923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra06727d2.cif
_cod_data_source_block           khan1s_eu
_cod_original_cell_volume        11988(3)
_cod_database_code               7249461
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.454
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50794
 0.49206
2. Restrained distances
 F18D-C36D \\sim F17D-C36D \\sim F16D-C36D \\sim F17C-C36C \\sim F16C-C36C
\\sim F18C-C36C
 with sigma of 0.02
 C36C-C35C \\sim C36D-C35C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33C) = Uanis(C34C) = Uanis(C35C)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F16D)=Sof(F17D)=Sof(F18D)=Sof(C36D)=1-FVAR(1)
 Sof(F16C)=Sof(F17C)=Sof(F18C)=Sof(C36C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C), C7C(H7C), C9C(H9C), C12C(H12C),
 C13C(H13C), C14C(H14C), C15C(H15C), C17C(H17C), C18C(H18C), C19C(H19C),
 C20C(H20C), C21C(H21C), C24C(H24C), C29C(H29C), C34C(H34C), C1A(H1A), C2A(H2A),
  C3A(H3A), C4A(H4A), C7A(H7A), C9A(H9A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A),
 C24A(H24A), C29A(H29A), C34A(H34A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B),
 C7B(H7B), C9B(H9B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C17B(H17B),
  C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B), C24B(H24B), C29B(H29B),
 C34B(H34B)
;
_shelx_res_checksum              536
_shelx_hkl_checksum              31303
_olex2_date_sample_data_collection 2023-07-20
_olex2_date_sample_submission    2023-07-20
_olex2_exptl_crystal_mounting_method 'MiTeGen microloop in fomblin oil'
_olex2_submission_original_sample_id Eu
_olex2_submission_special_instructions 'No special instructions were received'