Enhancing redox functionality in dinuclear europium complexes.
Suryadevara, Nithin; Bagio, Stanley; Hay, Moya A.; Gable, Robert W.; Boskovic, Colette; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9208–9218; doi:10.1039/d5dt00302d

data_7718615
_publ_section_title
;
 Enhancing redox functionality in dinuclear europium complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9208
_journal_page_last               9218
_journal_paper_doi               10.1039/d5dt00302d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C48 H44 Eu2 I4 N14, I, 0.717(H2 O)'
_chemical_formula_sum            'C48 H45.43 Eu2 I5 N14 O0.72'
_chemical_formula_weight         1768.29
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-23 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.234(4)
_cell_length_b                   15.617(3)
_cell_length_c                   34.729(7)
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      1.76
_cell_volume                     10974(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            193525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         32.147
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    5.127
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.3436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            'metallic orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_description       needle
_exptl_crystal_F_000             6625
_exptl_crystal_recrystallization_method
'Layering DIPE on top of Acetonitrile solution'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.523
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         17202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+29.2967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15130
_reflns_number_total             17202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00302d2.cif
_cod_data_source_block           ni_150k
_cod_depositor_comments
'Adding full bibliography for 7718613--7718615.cif.'
_cod_database_code               7718615
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.685
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(I5) = Uanis(I5A)
2. Others
 Sof(I5A)=1-FVAR(1)
 Sof(I5)=FVAR(1)
 Sof(O1)=Sof(H1C)=Sof(H1D)=FVAR(2)
 Fixed X: H1C(0.585064) H1D(0.555804)
 Fixed Y: H1C(1.111959) H1D(1.07024)
 Fixed Z: H1C(0.331695) H1D(0.362136)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B),
 C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48)
;
_shelx_res_checksum              45702
_shelx_hkl_checksum              58291
_olex2_submission_special_instructions 'No special instructions were received'