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_7231874
_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'
_chemical_formula_sum            'C26 H25 N8 O9'
_chemical_formula_weight         593.54
_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   geom
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
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_audit_update_record
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2017-09-13 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                75.358(4)
_cell_angle_beta                 87.692(3)
_cell_angle_gamma                82.114(4)
_cell_formula_units_Z            2
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_cell_measurement_temperature    296.4(7)
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_cell_measurement_theta_min      4.7060
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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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;
  1 omega   23.00   90.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
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  2 omega  -31.00   53.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
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  3 omega  -31.00   53.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000    0.0000 84

  4 omega  -31.00   63.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  -60.0000 94

  5 omega   23.00   90.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -90.0000 67

  6 omega  -33.00  106.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921    0.0000  120.0000 139

  7 omega  -31.00   53.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  120.0000 84

  8 omega   70.00  178.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
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  9 omega   38.00   91.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
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 10 omega   90.00  175.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
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 11 omega   40.00   98.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

 12 omega   38.00  116.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

 13 omega   39.00  109.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

 14 omega   38.00   91.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

 15 omega   41.00  126.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

 16 omega   39.00  109.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

 17 omega   39.00  109.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

 18 omega   40.00   98.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

 19 omega   38.00   91.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

 20 omega   41.00  126.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 85

 21 omega   40.00   98.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

 22 omega   91.00  176.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

 23 omega   20.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -90.0000 84

 24 omega   10.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -30.0000 94

 25 omega   20.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  150.0000 84

 26 omega   20.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -150.0000 84

 27 omega   10.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -120.0000 94

 28 omega  -33.00   55.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000   30.0000 88

 29 omega   10.00  104.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   60.0000 94

 30 omega   70.00  173.00   1.0000    8.6400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 103
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0303
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_diffrn_reflns_limit_k_min       -17
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_diffrn_source                   'Enhance (Cu) X-ray Source'
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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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_exptl_crystal_colour_modifier   yellowish
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0649
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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^)+(0.1020P)^2^+0.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           hc-wry
_cod_database_code               7231874
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.90
_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
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00N(H00D,H00F), C00P(H00G,H00H), C00V(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), N007(H007), N009(H009), N00C(H00C), N00E(H00E), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017)
;
_olex2_date_sample_data_collection 2017-05-02
_olex2_submission_special_instructions 'No special instructions were received'