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_1561076
_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, C7 H6 O2'
_chemical_formula_sum            'C14 H12 N2 O2 S'
_chemical_formula_weight         272.32
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.7(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.25(2)
_cell_length_b                   8.45(2)
_cell_length_c                   16.95(5)
_cell_measurement_reflns_used    5934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3630
_cell_measurement_theta_min      4.7920
_cell_volume                     1322(6)
_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(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0851
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -34.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214   38.0000  150.0000 27

  2 omega    7.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214   38.0000  150.0000 46

  3 omega  -50.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214   38.0000  -60.0000 94

  4 omega -117.00  -76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214 -178.0000  150.0000 41

  5 omega   76.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  -49.00    3.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   25.0000  -90.0000 52

  7 omega  -24.00    6.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   32.0000 -150.0000 30

  8 omega  -27.00    0.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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  9 omega  -83.00  -35.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 10 omega  -29.00    7.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 11 omega  -81.00    9.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 12 omega -125.00  -86.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 13 omega -154.00 -129.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -92.0000 -150.0000 25

 14 omega  115.00  142.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607  178.0000 -180.0000 27

 15 omega    1.00   91.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607  -64.0000    0.0000 90

 16 omega  112.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   54.0000  120.0000 66

 17 omega  130.00  157.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 18 omega   92.00  117.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 19 omega   59.00   85.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 20 omega   67.00   94.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -54.0000    0.0000 27

 21 omega   75.00  102.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000 -180.0000 27

 22 omega   92.00  163.00   1.0000    3.4300
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 23 omega   52.00  106.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000  150.0000 54

 24 omega   53.00   96.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 25 omega  105.00  152.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 26 omega   43.00  102.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -21.0000 -180.0000 59

 27 omega   93.00  124.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -130.0000   10.0000 31

 28 omega   64.00  103.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -21.0000  120.0000 39

 29 omega   99.00  127.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 30 omega   86.00  113.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000   60.0000 27

 31 omega  104.00  151.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  104.0000 -120.0000 47

 32 omega   49.00  137.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 33 omega   46.00   91.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000    0.0000 45

 34 omega  132.00  165.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  138.0000   90.0000 33

 35 omega   79.00  108.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000 -104.0000    0.0000 29

 36 omega -115.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214  178.0000  -60.0000 83

 37 omega -101.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214  -57.0000 -180.0000 107

 38 omega -101.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214  -57.0000    0.0000 107

 39 omega   -6.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3214   57.0000  150.0000 107

 40 omega  -68.00    3.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   54.0000  -60.0000 71

 41 omega -148.00  -40.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -54.0000  -30.0000 108

 42 omega -148.00  -37.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -50.0000  -90.0000 111

 43 omega   39.00  151.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607   50.0000 -180.0000 112

 44 omega   35.00  155.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607   77.0000   90.0000 120

 45 omega   35.00  155.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607   77.0000 -150.0000 120

 46 omega   28.00  154.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607   38.0000   90.0000 126

 47 omega  100.00  157.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       75.1607  111.0000  -60.0000 57

 48 omega   46.00   96.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000   90.0000 50

 49 omega   47.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   21.0000   90.0000 131

 50 omega   68.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   32.0000  -30.0000 110

 51 omega   84.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   77.0000   60.0000 94

 52 omega   84.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   77.0000  120.0000 94

 53 omega   84.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 54 omega   42.00  113.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
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 55 omega   91.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   54.0000  -90.0000 87

 56 omega   84.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   77.0000   90.0000 94

 57 omega   46.00   96.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000 -150.0000 50

 58 omega   46.00   96.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -43.0000  150.0000 50

 59 omega   84.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   77.0000 -150.0000 94

 60 omega   45.00  137.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000  -77.0000  -30.0000 92

 61 omega   84.00  178.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -      124.0000   77.0000  150.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1186319000
_diffrn_orient_matrix_UB_12      0.1112930000
_diffrn_orient_matrix_UB_13      0.0360389000
_diffrn_orient_matrix_UB_21      -0.0938135000
_diffrn_orient_matrix_UB_22      0.1445772000
_diffrn_orient_matrix_UB_23      -0.0250642000
_diffrn_orient_matrix_UB_31      -0.0707037000
_diffrn_orient_matrix_UB_32      -0.0049144000
_diffrn_orient_matrix_UB_33      0.0797501000
_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_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.453
_diffrn_reflns_theta_min         4.793
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22425
_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    1.369
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+0.2903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2295
_reflns_number_total             2702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-231.cif
_cod_data_source_block           BTzA9
_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_original_cell_volume        1321(6)
_cod_database_code               1561076
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 95.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
;