Self-supplying coreactant radical and structural distortion induced by carbonate ligand in metal-organic framework for anomalous deep-red Self-electrochemiluminescence.
Zhao, Lu; Xu, Zhenjie; Song, Xianzhen; Ding, Caifeng; Ju, Huangxian; Chemical science 16 (2025) 12493–12498; doi:10.1039/d5sc02359a

data_1574860
_publ_section_title
;
 Self-supplying coreactant radical and structural distortion induced by
 carbonate ligand in metal-organic framework for anomalous deep-red
 Self-electrochemiluminescence.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12493
_journal_page_last               12498
_journal_paper_doi               10.1039/d5sc02359a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C51 H33 Eu2 N8 O11, 11(H2 O), H5 O2, O'
_chemical_formula_sum            'C51 H60 Eu2 N8 O25'
_chemical_formula_weight         1488.99
_chemical_name_systematic        '[Eu2(Phen)4(CO3)3(H2O)2]n'
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-02-27 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.714(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.988(6)
_cell_length_b                   12.672(3)
_cell_length_c                   19.276(5)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293.30
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.69
_cell_volume                     5737(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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      293.30
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         1.826
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1479 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7682.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+13.5951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5483
_reflns_number_total             6590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02359a2.cif
_cod_data_source_block           231201lu_lgpz271048_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574860.cif.
;
_cod_database_code               1574860
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.758
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{O12, O12A}
{O6, O6A}
3. Restrained distances
 Eu1-H13A \\sim Eu1-H13B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O12) = Uanis(O12A)
Uanis(O6) = Uanis(O6A)
5. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5) O12(0.5) H12A(0.5) H12B(0.5) O12A(0.5)
 H12C(0.5) H12D(0.5) O6A(0.5) H(0.5) HA(0.5)
6.a Riding coordinates:
 O12(H12A,H12B), O12A(H12C,H12D)
6.b Free rotating group:
 O8(H8A,H8B), O13(H13A,H13B), O6(H6A,H6B), O7(H7A,H7B), O9(H9A,H9B), O10(H10A,
 H10B), O11(H11A,H11B), O6A(H,HA)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              57505
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU