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_7054532
_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      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                 90.966(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.237(2)
_cell_length_b                   4.9497(3)
_cell_length_c                   15.6429(12)
_cell_measurement_reflns_used    1165
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.6100
_cell_measurement_theta_min      3.7750
_cell_volume                     1798.9(2)
_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      298
_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  -18.00    7.00   1.0000   23.9500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 25

  2 omega   44.00   69.00   1.0000   23.9500
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 25

  3 omega -104.00  -21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -50.0000   60.0000 83

  4 omega  -45.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000   90.0000 43

  5 omega  -90.00  -38.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  111.0000    0.0000 52

  6 omega  -89.00  -22.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -50.0000  -60.0000 67

  7 omega   68.00  124.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7151   57.0000   90.0000 56

  8 omega   44.00   72.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303 -111.0000   30.0000 28

  9 omega   37.00   86.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  -25.0000  -60.0000 49

 10 omega   42.00   84.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  -38.0000 -180.0000 42

 11 omega   92.00  177.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303   50.0000   60.0000 85

 12 omega   41.00   93.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  -25.0000 -116.0000 52

 13 omega   41.00   66.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  -25.0000  -30.0000 25

 14 omega   75.00  115.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303 -111.0000   30.0000 40

 15 omega   40.00  103.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  -50.0000   60.0000 63

 16 omega  120.00  178.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  111.0000  -30.0000 58

 17 omega   42.00  104.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4303  -50.0000 -120.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0543250000
_diffrn_orient_matrix_UB_12      0.0827194000
_diffrn_orient_matrix_UB_13      0.0514587000
_diffrn_orient_matrix_UB_21      -0.0314432000
_diffrn_orient_matrix_UB_22      -0.0572904000
_diffrn_orient_matrix_UB_23      0.0839647000
_diffrn_orient_matrix_UB_31      0.0214381000
_diffrn_orient_matrix_UB_32      -0.2944317000
_diffrn_orient_matrix_UB_33      -0.0018343000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6473
_diffrn_reflns_theta_full        72.06
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43399
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.1155
_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^)+(0.0190P)^2^+8.7730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                1663
_reflns_number_total             3383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01247j2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 7054531--7054534.cif.'
_cod_database_code               7054532
_reflns_odcompleteness_completeness 99.06
_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:
 C10(H10A,H10B), C13(H13A,H13B), C9(H9A,H9B), C15(H15A,H15B), C12(H12A,H12B),
 C14(H14A,H14B), C11(H11A,H11B), C17(H17A,H17B), C16(H16A,H16B), C18(H18A,H18B),
  C8(H8A,H8B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'