Visible colorimetric fluoride and hydroxide sensing by asymmetric tris-urea receptors: combined experimental and theoretical studies
Wang, Ruyu; Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Huang, Chao; RSC Advances 8 (2018) 39394–; doi:10.1039/C8RA07495J

data_7231876
_publ_section_title
;
 Visible colorimetric fluoride and hydroxide sensing by asymmetric
 tris-urea receptors: combined experimental and theoretical studies
;
_journal_issue                   69
_journal_name_full               'RSC Advances'
_journal_page_first              39394
_journal_paper_doi               10.1039/C8RA07495J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C25 H25 N9 O9, C2 H6 O S'
_chemical_formula_sum            'C27 H31 N9 O10 S'
_chemical_formula_weight         673.67
_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'
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_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                83.686(3)
_cell_angle_beta                 74.878(4)
_cell_angle_gamma                79.380(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7261(5)
_cell_length_b                   12.0465(6)
_cell_length_c                   14.5821(5)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    296.31(10)
_cell_measurement_theta_max      72.5080
_cell_measurement_theta_min      4.3930
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      air
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;
  1 omega   23.00   90.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
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  2 omega  -31.00   63.00   1.0000    1.2000
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  3 omega  -31.00   53.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  120.0000 84

  4 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
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  5 omega   17.00  105.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
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  6 omega    1.00   75.00   1.0000    1.2000
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  7 omega  -35.00   66.00   1.0000    1.2000
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  8 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
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  9 omega   91.00  176.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
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 10 omega   40.00  135.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 95

 11 omega   41.00  126.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

 12 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

 13 omega   38.00  116.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 78

 14 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

 15 omega   38.00  116.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

 16 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

 17 omega   41.00  126.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

 18 omega   38.00   91.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

 19 omega   40.00   98.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

 20 omega   87.00  178.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91

 21 omega   38.00  116.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

 22 omega   39.00  109.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

 23 omega   70.00  178.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

 24 omega   41.00  126.00   1.0000    4.7900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85

 25 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000    0.0000 94

 26 omega   10.00  104.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -90.0000 94

 27 omega    7.00  108.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   19.0000 -180.0000 101

 28 omega   23.00   90.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -120.0000 67

 29 omega   10.00   72.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  120.0000 62

 30 omega   13.00  103.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   70.0000   91.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
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_refine_ls_R_factor_all          0.0735
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1224P)^2^+0.3111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_cell_volume        1783.98(14)
_cod_database_code               7231876
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Sof(H6BD)=Sof(H6BE)=Sof(H6BF)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=Sof(S0B)=1-FVAR(1)
 Sof(S0A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00M(H00B,H00D), C00Q(H00E,H00F), C00S(H00G,H00I), C00T(H00J,H00K)
3.b Me refined with riding coordinates:
 C6(H6AA,H6AB,H6AC), C6(H6BD,H6BE,H6BF), C0AA(H0AA,H0AB,H0AC), C0AA(H0AD,H0AE,
 H0AF)
3.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), N009(H009), N00A(H00A), N00C(H00C), C00H(H00H),
 C00P(H00P), C00R(H00R), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C015(H015), C016(H016), C017(H017)
;
_shelx_res_checksum              31120
_shelx_fab_checksum              65641
_olex2_submission_special_instructions 'No special instructions were received'