Intermolecular central to axial chirality transfer in the self-assembled biphenyl containing amino acid-oxalamide gelators
Janja Makarevic; Zoran Stefanic; Lucija Horvat; Mladen Zinic; Chem.Commun. 48 (2012) 7407–; doi:10.1039/c2cc32039h

data_7108003
_publ_section_title
;
 Intermolecular central to axial chirality transfer in the self-assembled
 biphenyl containing amino acid-oxalamide gelators
;
_journal_name_full               Chem.Commun.
_journal_page_first              7407
_journal_paper_doi               10.1039/c2cc32039h
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C36 H50 N4 O10'
_chemical_formula_sum            'C36 H50 N4 O10'
_chemical_formula_weight         698.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-28T11:01:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.924(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7898(17)
_cell_length_b                   33.377(3)
_cell_length_c                   10.1506(12)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.3826
_cell_measurement_theta_min      3.8345
_cell_volume                     4157.8(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0051657
_diffrn_orient_matrix_UB_12      0.0393475
_diffrn_orient_matrix_UB_13      0.0833919
_diffrn_orient_matrix_UB_21      0.0139049
_diffrn_orient_matrix_UB_22      0.0237333
_diffrn_orient_matrix_UB_23      -0.1177294
_diffrn_orient_matrix_UB_31      -0.1246401
_diffrn_orient_matrix_UB_32      0.0042597
_diffrn_orient_matrix_UB_33      -0.1125473
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7959
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        51.44
_diffrn_reflns_theta_max         51.44
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_platon_squeeze_details
;
This structure posseses disordered solvent in the 
channels running along the crystallographic c axis.
The contribution of this solvent was excluded from
the data by PLATON-SQUEEZE algorithm.
;
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                1449
_reflns_number_total             2265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32039h-1.txt
_cod_data_source_block           platon-sr
_cod_original_cell_volume        4157.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7108003