Odd–even effect in a thiazole based organogelator: understanding the interplay of non-covalent interactions on property and applications
Yadav, Priyanka; Ballabh, Amar; New J. Chem. 39 (2015) 721–; doi:10.1039/C4NJ01247J

data_7054533
_publ_section_title
;
 Odd--even effect in a thiazole based organogelator: understanding the
 interplay of non-covalent interactions on property and applications
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              721
_journal_paper_doi               10.1039/C4NJ01247J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C18 H32 N2 O S'
_chemical_formula_sum            'C18 H32 N2 O S'
_chemical_formula_weight         324.52
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1861(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1166(2)
_cell_length_b                   19.4545(2)
_cell_length_c                   9.42062(13)
_cell_measurement_reflns_used    12334
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.5104
_cell_measurement_theta_min      4.0717
_cell_volume                     3976.38(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 16.1702
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -17.00   20.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 37

  2 omega  -77.00  -42.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 35

  3 omega   26.00   69.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 43

  4 omega  -80.00  -28.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  -90.0000 52

  5 omega  -90.00  -63.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  120.0000 27

  6 omega   32.00  126.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -       54.7558   77.0000  150.0000 94

  7 omega   -8.00   63.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -       54.7558    0.0000 -180.0000 71

  8 omega   -5.00   86.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -       54.7558  -77.0000   30.0000 91

  9 omega   36.00   74.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -25.0000 -120.0000 38

 10 omega  142.00  175.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  145.0000 -178.0000 33

 11 omega   89.00  139.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   50.0000  -90.0000 50

 12 omega   36.00   67.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -25.0000   90.0000 31

 13 omega  100.00  150.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  111.0000  120.0000 50

 14 omega   44.00   93.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -38.0000  120.0000 49

 15 omega   42.00   68.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -38.0000 -150.0000 26

 16 omega   38.00   92.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117 -111.0000    0.0000 54

 17 omega   37.00   70.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -38.0000 -180.0000 33

 18 omega   44.00  108.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117 -111.0000 -180.0000 64

 19 omega  153.00  178.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   50.0000  -90.0000 25

 20 omega   44.00  138.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -77.0000 -180.0000 94

 21 omega  -27.00   73.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  150.0000 100

 22 omega  -69.00   22.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 91

 23 omega -112.00  -61.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      -42.5000 -145.0000  178.0000 51

 24 omega -113.00  -11.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -30.0000 102

 25 omega -113.00  -11.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   60.0000 102

 26 omega  -14.00   76.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -       54.7558  -57.0000  150.0000 90

 27 omega   23.00  126.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -       54.7558   77.0000 -120.0000 103

 28 omega   27.00  127.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -       54.7558   38.0000    0.0000 100

 29 omega   78.00  178.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   77.0000 -150.0000 100

 30 omega   82.00  178.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   38.0000  -30.0000 96

 31 omega   82.00  178.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   38.0000  150.0000 96

 32 omega   37.00   93.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -38.0000   30.0000 56

 33 omega   37.00  178.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   12.0000   90.0000 141

 34 omega   37.00  149.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117  -92.0000 -120.0000 112

 35 omega   78.00  178.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117   77.0000 -180.0000 100

 36 omega   36.00  114.00   1.0000   11.7700
omega____ theta____ kappa____ phi______ frames
    -      109.5117 -111.0000  120.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0647927000
_diffrn_orient_matrix_UB_12      0.0302572000
_diffrn_orient_matrix_UB_13      -0.0530662000
_diffrn_orient_matrix_UB_21      0.0286302000
_diffrn_orient_matrix_UB_22      0.0712904000
_diffrn_orient_matrix_UB_23      -0.0141369000
_diffrn_orient_matrix_UB_31      0.0047311000
_diffrn_orient_matrix_UB_32      -0.0165754000
_diffrn_orient_matrix_UB_33      -0.1573746000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40767
_diffrn_reflns_theta_full        71.65
_diffrn_reflns_theta_max         71.65
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.56
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+1.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                6244
_reflns_number_total             7711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01247j2.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7054531--7054534.cif.'
_cod_original_cell_volume        3976.39(8)
_cod_database_code               7054533
_chemical_oxdiff_formula         C18H30N1O1S1
_reflns_odcompleteness_completeness 99.95
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C34(H34)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C44(H44A,H44B,
 H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'