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_7043999
_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         'C51 H30 Eu2 N6 O15, O'
_chemical_formula_sum            'C51 H30 Eu2 N6 O17'
_chemical_formula_weight         1302.73
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7001(9)
_cell_length_b                   13.6925(4)
_cell_length_c                   33.0957(11)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.52
_cell_volume                     10921.0(6)
_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      295.12
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.8788.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             5120
_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         1.056
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12538
_refine_ls_number_restraints     829
_refine_ls_restrained_S_all      3.525
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+60.8272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10654
_reflns_number_total             12538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02590d2.cif
_cod_data_source_block           1
_cod_database_code               7043999
_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
2. Restrained distances
 O16-O16
 3.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed Sof: C44(0.5) H44(0.5) C45(0.5) H45(0.5) C47(0.5) H47(0.5) C48(0.5)
 H48(0.5) C49(0.5) H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5)
 H52(0.5) C1AA(0.5) C0AA(0.5) H0AA(0.5) C6AA(0.5) H6AA(0.5) C3AA(0.5) C4AA(0.5)
 H4AA(0.5) C8AA(0.5) C7AA(0.5) H7AA(0.5) N9AA(0.5) H9AA(0.5) C0BA(0.5)
 C1BA(0.5) H1BA(0.5) N2BA(0.5) C3BA(0.5) H3BA(0.5) C4BA(0.5) N2BB(0.5)
 C3BB(0.5) H3BB(0.5) N9AB(0.5) H9AB(0.5) C1BB(0.5) H1BB(0.5) C0BB(0.5)
 C5AA(0.5) H5AA(0.5) C2AA(0.5) H2AA(0.5) C2AB(0.5) H2AB(0.5) C5AB(0.5) H5AB(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C1(H1A), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C35(H35), C37(H37),
  C39(H39), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C0AA(H0AA), C6AA(H6AA), C4AA(H4AA),
 C7AA(H7AA), N9AA(H9AA), C1BA(H1BA), C3BA(H3BA), C3BB(H3BB), N9AB(H9AB),
 C1BB(H1BB), C5AA(H5AA), C2AA(H2AA), C2AB(H2AB), C5AB(H5AB)
;
_olex2_submission_special_instructions 'No special instructions were received'