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_1561074
_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, C3 H5 O2'
_chemical_formula_sum            'C10 H11 N2 O2 S'
_chemical_formula_weight         223.27
_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     iterative
_cell_angle_alpha                90
_cell_angle_beta                 95.5051(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.38577(18)
_cell_length_b                   5.56906(12)
_cell_length_c                   17.5663(3)
_cell_measurement_reflns_used    6095
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.9500
_cell_measurement_theta_min      3.8830
_cell_volume                     1108.71(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -33.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214   38.0000 -180.0000 78

  2 omega  -96.00    2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214  -57.0000   30.0000 98

  3 omega  -48.00   12.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -69.6557   25.0000 -180.0000 60

  4 omega  -92.00  -67.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -69.6557 -134.0000  -26.0000 25

  5 omega  -48.00   10.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -69.6557   25.0000 -120.0000 58

  6 omega  120.00  149.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       69.6557   77.0000   30.0000 29

  7 omega   40.00  116.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       69.6557   77.0000   30.0000 76

  8 omega  -65.00  -29.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  104.0000  150.0000 36

  9 omega  -84.00  -29.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  104.0000   90.0000 55

 10 omega   38.00  111.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -54.0000  -60.0000 73

 11 omega   61.00  106.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900 -104.0000 -120.0000 45

 12 omega   60.00  110.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900 -104.0000  -30.0000 50

 13 omega   34.00  131.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900   11.0000 -120.0000 97

 14 omega  148.00  175.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900   11.0000 -120.0000 27

 15 omega  131.00  157.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  104.0000 -180.0000 26

 16 omega   31.00  100.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000    0.0000 69

 17 omega   39.00  102.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -54.0000 -150.0000 63

 18 omega   40.00   77.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -32.0000 -120.0000 37

 19 omega   33.00   59.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000   60.0000 26

 20 omega   54.00   80.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000  -90.0000 26

 21 omega -109.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214  -19.0000  120.0000 161

 22 omega   53.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3214 -178.0000   60.0000 62

 23 omega   -6.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3214   57.0000  -30.0000 107

 24 omega -146.00  -34.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -69.6557  -50.0000 -120.0000 112

 25 omega  100.00  151.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       69.6557  111.0000   60.0000 51

 26 omega   36.00  143.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       69.6557   64.0000  120.0000 107

 27 omega -152.00  -33.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -77.0000  -30.0000 119

 28 omega  -68.00    3.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000   54.0000   90.0000 71

 29 omega -152.00  -33.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -77.0000 -150.0000 119

 30 omega -152.00  -33.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000  -77.0000  150.0000 119

 31 omega -154.00  -79.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -72.5000 -104.0000   90.0000 75

 32 omega   72.00  178.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900   43.0000    0.0000 106

 33 omega   35.00   96.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -43.0000   30.0000 61

 34 omega   57.00  178.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900   32.0000  -60.0000 121

 35 omega   35.00   96.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -43.0000  120.0000 61

 36 omega   80.00  178.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900   54.0000  120.0000 98

 37 omega   57.00  178.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900   32.0000   90.0000 121

 38 omega   86.00  178.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  138.0000  -90.0000 92

 39 omega -117.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214 -178.0000  150.0000 82

 40 omega   57.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3214  178.0000 -150.0000 60

 41 omega  -14.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3214   77.0000  120.0000 120

 42 omega -149.00  -30.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -69.6557  -77.0000   30.0000 119

 43 omega   36.00  143.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       69.6557   64.0000   90.0000 107

 44 omega   57.00  150.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       69.6557  178.0000   90.0000 93

 45 omega   31.00   82.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000 -180.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0292068000
_diffrn_orient_matrix_UB_12      -0.0032694000
_diffrn_orient_matrix_UB_13      0.0874637000
_diffrn_orient_matrix_UB_21      -0.1326820000
_diffrn_orient_matrix_UB_22      0.0081103000
_diffrn_orient_matrix_UB_23      0.0105934000
_diffrn_orient_matrix_UB_31      -0.0042692000
_diffrn_orient_matrix_UB_32      -0.2765133000
_diffrn_orient_matrix_UB_33      -0.0007354000
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         3.900
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0536P)^2^+0.1982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1870
_reflns_number_total             2091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-231.cif
_cod_data_source_block           BTzA6
_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        1108.71(3)
_cod_database_code               1561074
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C1(H1)
;