Synthesis of trifluoromethyl-substituted N-aryl-poly-1,2,3-triazole derivatives
Kumar, A. Sudheer; Kommu, Nagarjuna; Ghule, Vikas D.; Sahoo, Akhila K.; Journal of Materials Chemistry A 2 (2014) 7917–; doi:10.1039/c3ta15184k

data_7235389
_publ_section_title
;
 Synthesis of trifluoromethyl-substituted N-aryl-poly-1,2,3-triazole
 derivatives
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              7917
_journal_paper_doi               10.1039/c3ta15184k
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         '0.2(C13 H8 F3 N9)'
_chemical_formula_sum            'C H F N O'
_chemical_formula_weight         62.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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  Olex2 1.1
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_cell_length_b                   10.042(2)
_cell_length_c                   10.289(2)
_cell_measurement_reflns_used    1516
_cell_measurement_temperature    293(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_details
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  1 omega  -52.00   44.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7003  -37.0000  -30.0000 96

  2 omega  -36.00   31.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7003  -57.0000 -150.0000 67

  3 omega   44.00   88.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7003 -179.0000   30.0000 44

  4 omega   -4.00   85.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7003   37.0000  150.0000 89

  5 omega  -14.00   22.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8566  -99.0000  120.0000 36

  6 omega  -25.00   19.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8566  -99.0000  -60.0000 44
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_22      0.0298899000
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_diffrn_orient_matrix_UB_31      0.0834732000
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_full        29.13
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_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75692
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             310
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_refine_diff_density_min         -0.477
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2253
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta15184k2.cif
_cod_data_source_block           aks57
_cod_original_cell_volume        733.5(2)
_cod_database_code               7235389
_chemical_oxdiff_formula         'C H N O F'
_chemical_oxdiff_usercomment     'Sudheer Kumar'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32