Structural study of three nimesulidetriazole derivatives using X-ray powder diffraction: effect of substitution on supramolecular assembly
Dey, Tanusri; Ghosh, Soumen; Mareddy, Jyoti; Anireddy, Jayashree; Pal, Sarbani; Mukherjee, Alok K.; CrystEngComm 17 (2015) 764–; doi:10.1039/C4CE01650E

data_7218792
_publ_section_title
;
 Structural study of three nimesulidetriazole derivatives using X-ray
 powder diffraction: effect of substitution on supramolecular assembly
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              764
_journal_paper_doi               10.1039/C4CE01650E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         C22H20N4O3S
_chemical_formula_structural     C22H20N4O3S
_chemical_formula_sum            'C22 H20 N4 O3 S'
_chemical_formula_weight         420.49
_chemical_name_systematic
' N-(2-phenoxy-4-(4-p-tolyl-1H-1,2,3-triazole-1-yl)phenyl)methanesulfonamide'
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' 2014-05-09T23:35  Initial CIF as created by GSAS2CIF'
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_cell_length_c                   11.2575(10)
_cell_measurement_temperature    293
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_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector                 'linear position-sensitive Lynxeye detector'
_diffrn_detector_type            'Bruker AXS'
_diffrn_measurement_device_type  'Bruker D8 Advance Powder Diffractometer'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   X-ray
_diffrn_source_target            Cu
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;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
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2014-05-09T23:35|12|y|Bruker_D8Advanced_Diffractomet
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'from F:/Tanusri/Ar series/Ar4/gsas04_02_14/p21c1.cif'
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_pd_proc_info_datetime           2014-05-09T23:35:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1233.33     2:   -869.082     3:    133.012     4:    223.005    
      5:   -292.240     6:    209.121     7:   -89.3882     8:   -12.5545    
      9:    68.1538    10:   -58.6630    11:    25.6074    12:   -23.8805    
     13:    52.2890    14:   -73.5201    15:    72.1924    16:   -46.4087    
     17:    17.7907    18:    2.15003    19:   -9.98644    20:    10.4950    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
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_reflns_limit_l_min              -11
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_cod_data_source_file            c4ce01650e1.cif
_cod_data_source_block           12_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (86
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (81
time).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218791--7218793.cif.
;
_cod_original_cell_volume        2170.6(5)
_cod_database_code               7218792
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000