4 in 1: multifunctional europium-organic framework with luminescent sensing properties, white light emission, proton conductivity and reverse acetylene-carbon dioxide adsorption selectivity
Yu, Xiaolin; Ryadun, Alexey A.; Kovalenko, Konstantin A.; Guselnikova, Tatyana; Ponomareva, Valentina G.; Potapov, Andrei; Fedin, Vladimir P.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01323E

data_7713158
_publ_section_title
;
 4 in 1: multifunctional europium-organic framework with luminescent
 sensing properties, white light emission, proton conductivity and reverse
 acetylene-carbon dioxide adsorption selectivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01323E
_journal_year                    2023
_chemical_formula_moiety         'C16 H9 Eu O10, C H1.5 N0.5, 0.25(O)'
_chemical_formula_sum            'C17 H11 Eu N0.5 O10.25'
_chemical_formula_weight         538.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                81.949(3)
_cell_angle_beta                 64.876(3)
_cell_angle_gamma                65.100(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5701(9)
_cell_length_b                   10.5245(10)
_cell_length_c                   10.6495(8)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6289
_cell_measurement_theta_min      2.5784
_cell_volume                     879.89(14)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10310
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.686
_diffrn_reflns_theta_min         2.136
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             523
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2476
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01323e2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C17 H11 Eu N0.50 O10.25'
_cod_database_code               7713158
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C2A-N1A = C2A-N2A
 1.14 with sigma of 0.01
 C1A-C2A
 1.44 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim N1A \\sim N2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2A)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.05
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) N1A(0.25)
 N2A(0.25) O1W(0.25)
5.a Rotating group:
 O1M(H1MA,H1MB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C12(H12), C14(H14A), C16(H16)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC)
5.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_shelx_res_checksum              97443
_shelx_hkl_checksum              56762
_olex2_submission_special_instructions 'No special instructions were received'