An improved iron-mediated synthesis of N-2-aryl substituted 1,2,3-triazoles
Kamal, Ahmed; Swapna, Ponnampalli; RSC Advances 3 (2013) 7419–; doi:10.1039/c3ra22485f

data_7238896
_publ_section_title
;
 An improved iron-mediated synthesis of N-2-aryl substituted
 1,2,3-triazoles
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              7419
_journal_paper_doi               10.1039/c3ra22485f
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C22 H14 F N5 O6'
_chemical_formula_weight         463.38
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.287(8)
_cell_angle_gamma                95.328(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2369(7)
_cell_length_b                   12.2218(12)
_cell_length_c                   13.4418(13)
_cell_measurement_temperature    298(2)
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9700
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.26
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.138
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_refine_ls_R_factor_all          0.0937
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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^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                1836
_reflns_number_total             3046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra22485f.txt
_cod_data_source_block           skd230
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1029.07(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238896