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_7718614
_publ_section_title
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 Enhancing redox functionality in dinuclear europium complexes.
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_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         'C54 H36 Br12 Eu2 N8 O6, C2 H3 N'
_chemical_formula_sum            'C56 H39 Br12 Eu2 N9 O6'
_chemical_formula_weight         2196.80
_chemical_name_systematic        SB1-69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-29 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.799(3)
_cell_length_b                   13.467(3)
_cell_length_c                   34.005(7)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      1.61
_cell_volume                     6250(2)
_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      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            109138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         32.212
_diffrn_reflns_theta_min         1.211
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    9.717
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.1606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_recrystallization_method 'Crystallized from acetonitrile'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00128(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         18620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+14.0191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18434
_reflns_number_total             18620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00302d2.cif
_cod_data_source_block           cxasap
_cod_depositor_comments
'Adding full bibliography for 7718613--7718615.cif.'
_cod_database_code               7718614
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.593
_shelx_estimated_absorpt_t_min   0.510
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C31(H31A,H31B), C7(H7A,H7B), C1(H1A,H1B), C13(H13A,H13B),
 C19(H19A,H19B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C36(H36), C18(H18), C35(H35), C11(H11), C21(H21), C12(H12), C3(H3),
 C27(H27), C17(H17), C22(H22), C30(H30), C28(H28), C5(H5), C34(H34), C9(H9),
 C29(H29), C33(H33), C24(H24), C16(H16), C6(H6), C23(H23), C10(H10), C15(H15)
1.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
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_shelx_res_checksum              74898
_shelx_hkl_checksum              14876
_olex2_submission_special_instructions 'No special instructions were received'