Water-stable Eu-MOFs fluorescent sensors for trivalent metal ions and the nitrobenzene
Hou, Hongwei; Honghong, Li; Han, Yanbing; Shao, Chao Zhi; Na, Li; Huang, Chao; Dalton Trans.  (2017) –; doi:10.1039/C7DT02590D

data_7043998
_publ_section_title
;
 Water-stable Eu-MOFs fluorescent sensors for trivalent metal ions and the
 nitrobenzene
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02590D
_journal_year                    2017
_chemical_formula_moiety         'C68 H38 Eu3 N8 O20, 2(H2 O), O'
_chemical_formula_sum            'C68 H44 Eu3 N8 O23'
_chemical_formula_weight         1795.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-07 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                74.463(10)
_cell_angle_beta                 84.520(11)
_cell_angle_gamma                85.333(12)
_cell_formula_units_Z            2
_cell_length_a                   10.944(3)
_cell_length_b                   17.123(5)
_cell_length_c                   18.936(5)
_cell_measurement_reflns_used    8886
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.23
_cell_volume                     3397.4(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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      295.16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_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  0.000
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15654
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_min         2.256
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.7213.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         15654
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0282P)^2^+9.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13093
_reflns_number_total             15654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02590d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3397.5(16)
_cod_database_code               7043998
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details   'SADABS(Bruker 2000)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O14-O21
 3.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O19(H19A,H19B,O20,H20A,H20B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N8(H8), C1(H1), C3(H3), C5(H5A), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37), C39(H39),
 C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C56(H56),
  C61(H61), C62(H62), C64(H64), C65(H65), C67(H67), C68(H68)
;
_shelx_res_checksum              44906
_olex2_submission_special_instructions 'No special instructions were received'