Highly efficient fluorescence sensing of phosphate by dual-emissive lanthanide MOFs.
Cheng, Yue; Zhang, Huimin; Yang, Bin; Wu, Jie; Wang, Yixiao; Ding, Bin; Huo, Jianzhong; Li, Yan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12273–12283; doi:10.1039/c8dt01515e

data_7047188
_publ_section_title
;
 Highly efficient fluorescence sensing of phosphate by dual-emissive
 lanthanide MOFs.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12273
_journal_page_last               12283
_journal_paper_doi               10.1039/c8dt01515e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C22.95 H16.25 Eu N0.65 O8'
_chemical_formula_sum            'C22.95 H16.25 Eu N0.65 O8'
_chemical_formula_weight         581.09
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.249(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0877(8)
_cell_length_b                   13.6008(4)
_cell_length_c                   14.1080(3)
_cell_measurement_reflns_used    6141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.5590
_cell_measurement_theta_min      4.5630
_cell_volume                     6204.3(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.630
_diffrn_reflns_theta_min         4.568
_exptl_absorpt_coefficient_mu    14.779
_exptl_absorpt_correction_T_max  0.062
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0597P)^2^+1.0603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5179
_reflns_number_total             6260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01515e2.cif
_cod_data_source_block           a150413c_sq
_cod_depositor_comments          'Adding full bibliography for 7047188.cif.'
_cod_database_code               7047188
_shelx_shelxl_version_number     2014/7
_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,H) groups
2. Restrained distances
 N1-C22
 1.35 with sigma of 0.01
 N1-C24 = N1-C23
 1.5 with sigma of 0.01
 O8-C22
 1.25 with sigma of 0.01
 H8'A-O8'
 0.85 with sigma of 0.01
 O8'-H8'B
 0.85 with sigma of 0.01
 H8'A-H8'B
 1.37 with sigma of 0.001
 H8'B-O8'
 0.85 with sigma of 0.001
 C23-C22 \\sim C22-C24
 with sigma of 0.001
 H8'B-Eu1 \\sim Eu1-H8'A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O8 \\sim N1 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8') \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O8) = Uanis(O8')
4. Others
 Fixed Sof: O8(0.65) N1(0.65) C22(0.65) H22(0.65) C23(0.65) H23A(0.65)
 H23B(0.65) H23C(0.65) C24(0.65) H24A(0.65) H24B(0.65) H24C(0.65) O8'(0.35)
 H8'A(0.35) H8'B(0.35)
5.a Riding coordinates:
 O7(H7A,H7B), O8'(H8'A,H8'B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              64050
_shelx_fab_checksum              34611
_olex2_submission_special_instructions 'No special instructions were received'