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_1561075
_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         '2(C7 H7 N2 S), C10 H16 O4, H2 O'
_chemical_formula_sum            'C24 H32 N4 O5 S2'
_chemical_formula_weight         520.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 106.203(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5177(10)
_cell_length_b                   12.7308(6)
_cell_length_c                   12.3649(7)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.1540
_cell_measurement_theta_min      5.2280
_cell_volume                     2648.0(3)
_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
_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 0.982
_diffrn_measurement_details
;
  1 omega  -98.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214  -57.0000 -150.0000 91

  2 omega  -41.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214   38.0000 -180.0000 25

  3 omega  -13.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3214   38.0000 -180.0000 55

  4 omega   83.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3214  178.0000 -180.0000 25

  5 omega  -17.00    9.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      -69.6557   25.0000 -150.0000 26

  6 omega -149.00    8.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      -69.6557  -12.0000   30.0000 157

  7 omega  111.00  136.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -       69.6557  111.0000 -120.0000 25

  8 omega   58.00  149.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -       69.6557  178.0000  120.0000 91

  9 omega  102.00  146.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -       69.6557  123.0000 -167.0000 44

 10 omega  108.00  133.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -       69.6557  111.0000  -90.0000 25

 11 omega   40.00  111.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -54.0000   90.0000 71

 12 omega   35.00  101.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000  150.0000 66

 13 omega   33.00   60.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -32.0000  -90.0000 27

 14 omega   37.00   97.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000  -90.0000 60

 15 omega  139.00  171.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  138.0000  -60.0000 32

 16 omega   73.00   98.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900   43.0000 -180.0000 25

 17 omega   95.00  121.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  138.0000  -60.0000 26

 18 omega   78.00  113.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900 -104.0000   60.0000 35

 19 omega   41.00   84.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -21.0000 -150.0000 43

 20 omega   36.00  112.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900 -104.0000  -90.0000 76

 21 omega  138.00  163.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900   43.0000 -180.0000 25

 22 omega   43.00   81.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900  -32.0000   30.0000 38

 23 omega   37.00   76.00   1.0000    2.6600
omega____ theta____ kappa____ phi______ frames
    -      112.9900 -104.0000 -120.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0808312000
_diffrn_orient_matrix_UB_12      -0.0062166000
_diffrn_orient_matrix_UB_13      0.0262491000
_diffrn_orient_matrix_UB_21      0.0421129000
_diffrn_orient_matrix_UB_22      0.0141618000
_diffrn_orient_matrix_UB_23      0.1263608000
_diffrn_orient_matrix_UB_31      -0.0091291000
_diffrn_orient_matrix_UB_32      0.1199907000
_diffrn_orient_matrix_UB_33      -0.0135613000
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.962
_diffrn_reflns_theta_min         4.355
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72687
_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            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0856P)^2^+0.0114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2006
_reflns_number_total             2468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-231.cif
_cod_data_source_block           BTzA8
_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               1561075
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;