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_7218791
_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         C21H18N4O3S
_chemical_formula_structural     C21H18N4O3S
_chemical_formula_sum            'C21 H18 N4 O3 S'
_chemical_formula_weight         406.46
_chemical_name_systematic
' N-(2-phenoxy-4(4-phenyl-1H-1,2,3-triazole-1-yl)phenyl)methanesulfonamide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-04-29T19:46
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-04-29T19:46  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.400(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
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_cell_length_b                   8.8968(6)
_cell_length_c                   11.2958(10)
_cell_measurement_temperature    293
_cell_volume                     2009.3(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2014-04-29T19:46|11|y|y
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01987
_pd_meas_2theta_range_max        100.01032
_pd_meas_2theta_range_min        7.0
_pd_meas_number_of_points        4681
_pd_phase_name
'from F:/Tanusri/Ar series/Ar1/gsas7_3_14/p21c4.cif'
_pd_proc_2theta_range_inc        0.01987
_pd_proc_2theta_range_max        100.01032
_pd_proc_2theta_range_min        7.0
_pd_proc_info_datetime           2014-04-29T19:46:48
_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:    1103.23     2:   -605.042     3:    45.4453     4:    171.972    
      5:   -193.859     6:    140.707     7:   -69.9787     8:    8.28811    
      9:    36.2014    10:   -35.8648    11:    26.6543    12:   -15.1079    
     13:    28.2828    14:   -45.0549    15:    55.0636    16:   -38.8006    
     17:    15.5199    18:    6.42745    19:   -13.6490    20:    14.6464    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   Spherical Harmonic ODF
 Spherical harmonic order= 12
 The sample symmetry is: cylindrical (fiber texture)
 Index =  2  0 -2   Coeff=   -0.0908
 Index =  2  0  0   Coeff=   -0.1591
 Index =  2  0  2   Coeff=   -0.0617
 Index =  4  0 -4   Coeff=   -0.0688
 Index =  4  0 -2   Coeff=    0.1700
 Index =  4  0  0   Coeff=    0.1455
 Index =  4  0  2   Coeff=    0.2699
 Index =  4  0  4   Coeff=    0.1054
 Index =  6  0 -6   Coeff=   -0.2230
 Index =  6  0 -4   Coeff=    0.1689
 Index =  6  0 -2   Coeff=    0.4618
 Index =  6  0  0   Coeff=   -0.2464
 Index =  6  0  2   Coeff=   -0.0957
 Index =  6  0  4   Coeff=    0.3316
 Index =  6  0  6   Coeff=    0.2713
 Index =  8  0 -8   Coeff=    0.1354
 Index =  8  0 -6   Coeff=    0.3331
 Index =  8  0 -4   Coeff=    0.1018
 Index =  8  0 -2   Coeff=    0.1714
 Index =  8  0  0   Coeff=    0.5830
 Index =  8  0  2   Coeff=   -0.3410
 Index =  8  0  4   Coeff=    0.2445
 Index =  8  0  6   Coeff=    0.1211
 Index =  8  0  8   Coeff=   -0.2755
 Index = 10  0-10   Coeff=   -0.2484
 Index = 10  0 -8   Coeff=    0.1213
 Index = 10  0 -6   Coeff=    0.4397
 Index = 10  0 -4   Coeff=   -0.0299
 Index = 10  0 -2   Coeff=    0.0939
 Index = 10  0  0   Coeff=    0.3448
 Index = 10  0  2   Coeff=    0.0318
 Index = 10  0  4   Coeff=   -0.0910
 Index = 10  0  6   Coeff=    0.1721
 Index = 10  0  8   Coeff=    0.0021
 Index = 10  0 10   Coeff=   -0.0768
 Index = 12  0-12   Coeff=    0.1603
 Index = 12  0-10   Coeff=   -0.2081
 Index = 12  0 -8   Coeff=    0.2091
 Index = 12  0 -6   Coeff=   -0.4146
 Index = 12  0 -4   Coeff=    0.1703
 Index = 12  0 -2   Coeff=   -0.3160
 Index = 12  0  0   Coeff=   -0.3009
 Index = 12  0  2   Coeff=    0.2137
 Index = 12  0  4   Coeff=    0.5764
 Index = 12  0  6   Coeff=    0.1165
 Index = 12  0  8   Coeff=    0.5183
 Index = 12  0 10   Coeff=   -0.1983
 Index = 12  0 12   Coeff=   -0.1401
 Prefered orientation correction range: Min=  -0.85201, Max=   2.45573
;
_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
;
_pd_proc_ls_prof_R_factor        0.0234
_pd_proc_ls_prof_wR_expected     0.0264
_pd_proc_ls_prof_wR_factor       0.0308
_pd_proc_number_of_points        4681
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_restraints     114
_refine_ls_R_Fsqd_factor         0.09093
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         9.997
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -11
_reflns_number_total             2060
_cod_data_source_file            c4ce01650e1.cif
_cod_data_source_block           11_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 (82
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 (78
times).

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        2009.3(4)
_cod_database_code               7218791
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000