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_7054534
_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         'C17 H30 N2 O S'
_chemical_formula_sum            'C17 H30 N2 O S'
_chemical_formula_weight         310.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                84.043(4)
_cell_angle_beta                 87.033(4)
_cell_angle_gamma                78.743(5)
_cell_formula_units_Z            2
_cell_length_a                   4.9139(3)
_cell_length_b                   8.2041(5)
_cell_length_c                   23.1603(10)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.9350
_cell_measurement_theta_min      3.7810
_cell_volume                     910.30(9)
_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, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -43.00   30.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -60.0000 73

  2 omega  -42.00   30.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000   30.0000 72

  3 omega -105.00  -21.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000 -180.0000 84

  4 omega  -96.00  -42.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000 -180.0000 54

  5 omega    0.00   83.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -77.0000  -60.0000 83

  6 omega   17.00   60.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -38.0000   60.0000 43

  7 omega   87.00  118.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -       55.0276   57.0000 -150.0000 31

  8 omega   28.00  117.00   1.0000    2.4100
omega____ theta____ kappa____ phi______ frames
    -       55.0276   77.0000   60.0000 89

  9 omega   43.00   82.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -50.0000   90.0000 39

 10 omega   88.00  115.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000 -150.0000 27

 11 omega  146.00  174.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000 -150.0000 28

 12 omega   84.00  116.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000   60.0000 32

 13 omega   42.00   93.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   60.0000 51

 14 omega   37.00   91.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000 -180.0000 54

 15 omega   48.00   93.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -60.0000 45

 16 omega   38.00   85.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000   30.0000 47

 17 omega   41.00  136.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -77.0000  -60.0000 95

 18 omega  149.00  176.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000  -60.0000 27

 19 omega   50.00   92.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  120.0000 42

 20 omega   53.00  123.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -92.0000 -150.0000 70

 21 omega   84.00  165.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553   25.0000   90.0000 81

 22 omega   44.00   92.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000  -90.0000 48

 23 omega   45.00  104.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -50.0000 -180.0000 59

 24 omega   38.00   79.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000 -120.0000 41

 25 omega   87.00  155.00   1.0000    9.6600
omega____ theta____ kappa____ phi______ frames
    -      110.0553   25.0000 -150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1506829000
_diffrn_orient_matrix_UB_12      -0.0554490000
_diffrn_orient_matrix_UB_13      -0.0567297000
_diffrn_orient_matrix_UB_21      -0.0171635000
_diffrn_orient_matrix_UB_22      -0.1827087000
_diffrn_orient_matrix_UB_23      0.0202518000
_diffrn_orient_matrix_UB_31      -0.2815819000
_diffrn_orient_matrix_UB_32      0.0232171000
_diffrn_orient_matrix_UB_33      -0.0291379000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5668
_diffrn_reflns_theta_full        72.18
_diffrn_reflns_theta_max         72.18
_diffrn_reflns_theta_min         3.84
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76277
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+0.0180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                2887
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01247j2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7054531--7054534.cif.'
_cod_original_cell_volume        910.31(8)
_cod_database_code               7054534
_reflns_odcompleteness_completeness 99.72
_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:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C(HA,HB,HC)
;
_olex2_submission_special_instructions 'No special instructions were received'