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_7235386
_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         '0.13(C18 H8 Cl2 F6 N8 O4)'
_chemical_formula_sum            'C H Cl0.06 F N O'
_chemical_formula_weight         64.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_length_c                   5.7684(6)
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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,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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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.
;
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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.
;
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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
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_diffrn_measurement_details
;
  1 omega  -32.00   86.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5441    0.0000   90.0000 118

  2 omega  -25.00    0.00   1.0000   56.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7003  -99.0000 -180.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_radiation_monochromator  graphite
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             513
_refine_diff_density_max         0.192
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_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1342
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_refine_ls_shift/su_mean         0.000
_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'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                933
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta15184k2.cif
_cod_data_source_block           aks58
_cod_original_cell_volume        1104.7(2)
_cod_database_code               7235386
_chemical_oxdiff_formula         'C H N O F'
_chemical_oxdiff_usercomment     Sudheer
_reflns_odcompleteness_completeness 84.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32