Design of an antenna effective Eu(III)-based metal-organic framework for highly selective sensing of Fe3+
Wu, Jiaqi; Ma, Xin-Yue; Liang, Chenglong; Lu, Jian-Mei; shi, qian; Shao, Li-Xiong; Dalton Transactions  (2022) –; doi:10.1039/D1DT03995D

data_7709322
_publ_section_title
;
 Design of an antenna effective Eu(III)-based metal-organic framework for
 highly selective sensing of Fe3+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03995D
_journal_year                    2022
_chemical_formula_moiety         'C34 H23 Eu O10, C3 H7 N O'
_chemical_formula_sum            'C37 H30 Eu N O11'
_chemical_formula_weight         816.58
_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     dual
_audit_creation_date             2021-04-25
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2021-08-07 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.4790(10)
_cell_angle_beta                 101.0320(10)
_cell_angle_gamma                97.9230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6648(4)
_cell_length_b                   10.9074(4)
_cell_length_c                   17.4597(7)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    213
_cell_measurement_theta_max      54.618
_cell_measurement_theta_min      5.012
_cell_volume                     1948.68(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      212.97
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.408
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0599P)^2^+2.5831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6245
_reflns_number_total             7245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03995d2.cif
_cod_data_source_block           mo_dd21118_0m
_cod_database_code               7709322
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.800
_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. Rigid bond restraints 
 O7, C34 
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003 
3. Uiso/Uaniso restraints and constraints 
O7 \\sim O8 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim 
C34: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 
C36: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 
4.a Rotating group: 
 O9(H9A,H9B), O10(H10A,H10B) 
4.b Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), 
 C15(H15), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), 
  C31(H31), C32(H32), C35(H35) 
4.c Fitted hexagon refined as free rotating group: 
 C28(C29,C30,C31,C32,C33) 
4.d Tetrahedral OH refined with riding coordinates: 
 O8(H8) 
4.e Idealised Me refined as rotating group: 
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C) 
;
_shelx_res_checksum              30803
_shelx_fab_checksum              47251
_olex2_submission_special_instructions 'No special instructions were received'