Anionic Head Containing Oxacalix[2]arene[2]triazines: Synthesis and Anion-π-Directed Self-Assembly in Solution and Solid State.
Xu, Rui-Bin; Wang, Qi-Qiang; Ao, Yu-Fei; Li, Zhi-Yan; Huang, Zhi-Tang; Wang, De-Xian; Organic letters 19 (2017) 738–741; doi:10.1021/acs.orglett.7b00070

data_1546597
_publ_section_title
;
 Anionic Head Containing Oxacalix[2]arene[2]triazines: Synthesis and
 Anion-\p-Directed Self-Assembly in Solution and Solid State.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1021/acs.orglett.7b00070
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C20 H13 N6 O10 S, C8 H20 N'
_chemical_formula_sum            'C28 H33 N7 O10 S'
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
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'SHELXT (Sheldrick, 2014)'
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_diffrn_measurement_details
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scan:
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scan:
    Number of images: 342
               Slice: -110.0000 - 61.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
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                 Phi: 270.0000
                 XTD: 44.9271
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scan:
    Number of images: 342
               Slice: -110.0000 - 61.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
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                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9271
              2theta: -19.2548
scan:
    Number of images: 212
               Slice: -42.5000 - 63.5000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9271
              2theta: -19.2548
;
_diffrn_measurement_device
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Saturn724+ (2x2 bin mode)
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AFC10: Fixed Chi 2 circle
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_diffrn_radiation_detector       CCD
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0247
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_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_source                   'Rotating Anode'
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_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.444
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'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+4.9653P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            ol7b00070_si_004.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1546597.cif.
;
_cod_original_cell_volume        3035.2(10)
_cod_database_code               1546597
_diffrn_number_total             7174
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.845(3) 0.155(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C10(H10), C16(H16), C18(H18), C20(H20)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              19257
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_olex2_submission_special_instructions 'No special instructions were received'