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_7054531
_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         'C16 H28 N2 O S'
_chemical_formula_sum            'C16 H28 N2 O S'
_chemical_formula_weight         296.46
_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                 97.371(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6963(8)
_cell_length_b                   4.89894(19)
_cell_length_c                   16.9658(7)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.1970
_cell_measurement_theta_min      3.5880
_cell_volume                     1705.95(12)
_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 16.1702
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -81.00   71.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -       16.6632  -38.0000 -180.0000 152

  2 omega  -19.00    8.00   1.0000    7.5200
omega____ theta____ kappa____ phi______ frames
    -       16.6632  -99.0000  120.0000 27

  3 omega  -66.00   -7.00   1.0000   30.0600
omega____ theta____ kappa____ phi______ frames
    -       35.8427  -45.0000 -120.0000 59

  4 omega  -34.00   53.00   1.0000   30.0600
omega____ theta____ kappa____ phi______ frames
    -       35.8427  -30.0000   60.0000 87

  5 omega    9.00   75.00   1.0000   30.0600
omega____ theta____ kappa____ phi______ frames
    -       35.8427  -45.0000 -120.0000 66

  6 omega   27.00   80.00   1.0000   30.0600
omega____ theta____ kappa____ phi______ frames
    -       35.8427 -125.0000  -90.0000 53

  7 omega -142.00 -101.00   1.0000   30.0600
omega____ theta____ kappa____ phi______ frames
    -      -35.9989  -95.0000  150.0000 41

  8 omega  -68.00    6.00   1.0000   30.0600
omega____ theta____ kappa____ phi______ frames
    -      -35.9989   30.0000  -90.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0213242000
_diffrn_orient_matrix_UB_12      -0.0196782000
_diffrn_orient_matrix_UB_13      0.0290545000
_diffrn_orient_matrix_UB_21      -0.0271229000
_diffrn_orient_matrix_UB_22      0.0253020000
_diffrn_orient_matrix_UB_23      -0.0291094000
_diffrn_orient_matrix_UB_31      -0.0018580000
_diffrn_orient_matrix_UB_32      -0.1412088000
_diffrn_orient_matrix_UB_33      -0.0092693000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6661
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65473
_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    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0700P)^2^+0.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3034
_reflns_number_total             3611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01247j2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7054531--7054534.cif.'
_cod_database_code               7054531
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C11(H11A,H11B), C14(H14A,H14B), C17(H17A,H17B), C15(H15A,H15B), C16(H16A,H16B),
  C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'