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_7218793
_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         C23H21ClN4O4S
_chemical_formula_structural     C23H21ClN4O4S
_chemical_formula_sum            'C23 H21 Cl N4 O4 S'
_chemical_formula_weight         484.96
_chemical_name_systematic
' N-(4-(4-((4-chloro-3-methylphenoxy)methyl)-1H-1,2,3-triazole-1-yl)-2-phenoxyphenyl)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             2014-04-29T19:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-04-29T19:42  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.713(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.5451(13)
_cell_length_b                   10.1672(7)
_cell_length_c                   10.6966(10)
_cell_measurement_temperature    293
_cell_volume                     2276.3(3)
_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
_diffrn_source_type              'fine-focus sealed tube'
_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
2014-04-29T19:42|15(AR7)FINAL|y|Bruker_D8_Advanced_Diffractome
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light green'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01987
_pd_meas_2theta_range_max        97.77716
_pd_meas_2theta_range_min        9.0
_pd_meas_number_of_points        4468
_pd_meas_scan_method             step
_pd_phase_name
'from F:/Tanusri/Ar series/Ar7/gsas new/p21c5.cif'
_pd_proc_2theta_range_inc        0.01987
_pd_proc_2theta_range_max        97.77716
_pd_proc_2theta_range_min        9.0
_pd_proc_info_datetime           2014-04-29T19:42:02
_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:    1847.66     2:   -1222.00     3:    508.382     4:   -164.407    
      5:    32.7132     6:    12.4616     7:   -23.4996     8:    3.22606    
      9:    10.7559    10:    1.33928    11:   -26.7008    12:    21.3895    
     13:    3.98094    14:   -19.7592    15:    33.1900    16:   -23.0509    
     17:    24.1669    18:   -13.8494    19:    10.5304    20:   -3.28884    
;
_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=    0.1479
 Index =  2  0  0   Coeff=   -0.1518
 Index =  2  0  2   Coeff=    0.0768
 Index =  4  0 -4   Coeff=   -0.1437
 Index =  4  0 -2   Coeff=    0.2242
 Index =  4  0  0   Coeff=   -0.3734
 Index =  4  0  2   Coeff=    0.1179
 Index =  4  0  4   Coeff=    0.1053
 Index =  6  0 -6   Coeff=   -0.5021
 Index =  6  0 -4   Coeff=    0.5208
 Index =  6  0 -2   Coeff=    0.1564
 Index =  6  0  0   Coeff=    0.4042
 Index =  6  0  2   Coeff=   -0.0875
 Index =  6  0  4   Coeff=   -0.0478
 Index =  6  0  6   Coeff=   -0.0791
 Index =  8  0 -8   Coeff=   -0.0574
 Index =  8  0 -6   Coeff=   -0.2164
 Index =  8  0 -4   Coeff=    0.2886
 Index =  8  0 -2   Coeff=    0.8600
 Index =  8  0  0   Coeff=   -0.3417
 Index =  8  0  2   Coeff=   -0.6297
 Index =  8  0  4   Coeff=   -0.5173
 Index =  8  0  6   Coeff=    0.0659
 Index =  8  0  8   Coeff=   -0.4164
 Index = 10  0-10   Coeff=    0.1856
 Index = 10  0 -8   Coeff=    0.0210
 Index = 10  0 -6   Coeff=   -0.4222
 Index = 10  0 -4   Coeff=   -0.2131
 Index = 10  0 -2   Coeff=   -0.7010
 Index = 10  0  0   Coeff=   -0.1154
 Index = 10  0  2   Coeff=   -0.3879
 Index = 10  0  4   Coeff=    0.0408
 Index = 10  0  6   Coeff=   -0.4556
 Index = 10  0  8   Coeff=    0.4144
 Index = 10  0 10   Coeff=    0.0451
 Index = 12  0-12   Coeff=   -0.4597
 Index = 12  0-10   Coeff=    0.2769
 Index = 12  0 -8   Coeff=    0.0096
 Index = 12  0 -6   Coeff=   -0.0987
 Index = 12  0 -4   Coeff=    0.0171
 Index = 12  0 -2   Coeff=   -0.0763
 Index = 12  0  0   Coeff=    0.5004
 Index = 12  0  2   Coeff=    0.3845
 Index = 12  0  4   Coeff=   -0.2176
 Index = 12  0  6   Coeff=   -0.3270
 Index = 12  0  8   Coeff=    0.5978
 Index = 12  0 10   Coeff=   -0.4327
 Index = 12  0 12   Coeff=    0.2188
 Prefered orientation correction range: Min=  -1.89952, Max=   2.99492
;
_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        0.0221
_pd_proc_ls_prof_wR_expected     0.0218
_pd_proc_ls_prof_wR_factor       0.0289
_pd_proc_number_of_points        4468
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_restraints     142
_refine_ls_R_Fsqd_factor         0.13976
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.024
_reflns_d_resolution_low         9.145
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             2225
_cod_data_source_file            c4ce01650e1.cif
_cod_data_source_block           15(AR7)FINAL_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 (93
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 (87
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        2276.3(4)
_cod_database_code               7218793
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000