Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals
Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar; Journal of Solid State Chemistry 263 (2018) 231–238; doi:10.1016/j.jssc.2018.04.015

data_1561078
_publ_section_title
;
 Role of S&#x2026;O non-bonded interaction in controlling supramolecular
 assemblies in a new series of 2-aminobenzothiazole based organic salts/
 co-crystals
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              231
_journal_page_last               238
_journal_paper_doi               10.1016/j.jssc.2018.04.015
_journal_volume                  263
_journal_year                    2018
_chemical_formula_moiety         'C7 H6 N2 S, C8 H8 O2'
_chemical_formula_sum            'C15 H14 N2 O2 S'
_chemical_formula_weight         286.34
_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   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.4732(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.66534(17)
_cell_length_b                   8.26694(13)
_cell_length_c                   19.7644(3)
_cell_measurement_reflns_used    8976
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.2970
_cell_measurement_theta_min      4.4690
_cell_volume                     1415.37(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0851
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega -113.00  -53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714  178.0000   30.0000 60

  2 omega  -14.00   12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714  -77.0000  150.0000 26

  3 omega  -90.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714  -77.0000  150.0000 50

  4 omega  -45.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714   38.0000   30.0000 91

  5 omega  -21.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   25.0000   60.0000 26

  6 omega -102.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  138.0000  120.0000 57

  7 omega  -33.00    7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   32.0000  -30.0000 40

  8 omega -148.00  -44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -54.0000 -180.0000 104

  9 omega  -50.00    8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   25.0000 -180.0000 58

 10 omega   96.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357  178.0000 -180.0000 53

 11 omega  105.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357  111.0000   30.0000 48

 12 omega  113.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357  111.0000  150.0000 43

 13 omega   68.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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 14 omega   84.00  110.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000  -90.0000 26

 15 omega   45.00   76.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -32.0000 -120.0000 31

 16 omega   65.00  103.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -21.0000    0.0000 38

 17 omega   72.00  104.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -50.0000 -162.1985 32

 18 omega   63.00  102.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000   60.0000 39

 19 omega   53.00   85.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -54.0000  -90.0000 32

 20 omega   87.00  166.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  138.0000  150.0000 79

 21 omega  108.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   43.0000  -30.0000 70

 22 omega  102.00  128.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -157.0000   89.0000 26

 23 omega  132.00  177.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  138.0000  -30.0000 45

 24 omega   42.00   91.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000   90.0000 49

 25 omega   56.00   99.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -157.0000   89.0000 43

 26 omega   83.00  113.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000  -60.0000 30

 27 omega   47.00   94.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000  150.0000 47

 28 omega  100.00  126.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   65.0000  -90.0000 26

 29 omega  146.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   65.0000  -90.0000 32

 30 omega   90.00  115.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  138.0000    0.0000 25

 31 omega   64.00   90.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000    0.0000 26

 32 omega   46.00   76.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -21.0000   60.0000 30

 33 omega   55.00   89.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -21.0000   90.0000 34

 34 omega   47.00   80.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000 -150.0000 33

 35 omega   57.00   83.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -32.0000   90.0000 26

 36 omega   77.00  108.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000  120.0000 31

 37 omega   92.00  136.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   65.0000   60.0000 44

 38 omega  130.00  163.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  138.0000    0.0000 33

 39 omega -100.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714  -57.0000  -30.0000 106

 40 omega -106.00  -52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714 -157.0000   89.0000 54

 41 omega -100.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714  -57.0000 -120.0000 106

 42 omega -100.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0714  -57.0000   90.0000 106

 43 omega -148.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -50.0000   90.0000 111

 44 omega -146.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -64.0000   30.0000 107

 45 omega -146.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -64.0000  -90.0000 107

 46 omega   35.00  154.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357   77.0000 -180.0000 119

 47 omega   39.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357   50.0000    0.0000 112

 48 omega   -4.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357  -77.0000 -150.0000 119

 49 omega  100.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357  111.0000  120.0000 57

 50 omega  100.00  157.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0357  111.0000 -150.0000 57

 51 omega   83.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   43.0000   30.0000 95

 52 omega   83.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   43.0000 -150.0000 95

 53 omega   68.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   32.0000  150.0000 110

 54 omega   83.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   43.0000  -60.0000 95

 55 omega   42.00  170.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -89.0000 -180.0000 128

 56 omega   84.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   77.0000  150.0000 94

 57 omega   43.00   90.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -32.0000  -90.0000 47

 58 omega   46.00   96.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000    0.0000 50

 59 omega   68.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   32.0000    0.0000 110

 60 omega   68.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   32.0000   90.0000 110

 61 omega   42.00  103.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -21.0000 -150.0000 61

 62 omega   68.00  178.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000   32.0000  -90.0000 110

 63 omega   49.00  111.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -54.0000   60.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0339031000
_diffrn_orient_matrix_UB_12      -0.0534604000
_diffrn_orient_matrix_UB_13      0.0735576000
_diffrn_orient_matrix_UB_21      0.0329327000
_diffrn_orient_matrix_UB_22      0.1770163000
_diffrn_orient_matrix_UB_23      0.0200509000
_diffrn_orient_matrix_UB_31      -0.1714124000
_diffrn_orient_matrix_UB_32      0.0234284000
_diffrn_orient_matrix_UB_33      0.0163280000
_diffrn_radiation_collimation    0.8
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    Mo
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.442
_diffrn_reflns_theta_min         4.476
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2707
_reflns_number_total             2927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-231.cif
_cod_data_source_block           BTzA12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1561078
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 93.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C16(H16), C7(H7), C15(H15), C5(H5), C6(H6), C4(H4)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;