Heat-set gels formed from easily accessible gelators of a succinamic acid derivative (SAD) and a primary alkyl amine (R-NH2).
Zhong, Di-Chang; Liao, Lie-Qiang; Wang, Ke-Jun; Liu, Hui-Jin; Luo, Xu-Zhong; Soft matter 11 (2015) 6386–6392; doi:10.1039/c5sm01305d

data_1520507
_publ_section_title
;
 Heat-set gels formed from easily accessible gelators of a succinamic acid
 derivative (SAD) and a primary alkyl amine (R-NH2).
;
_journal_issue                   32
_journal_name_full               'Soft matter'
_journal_page_first              6386
_journal_page_last               6392
_journal_paper_doi               10.1039/c5sm01305d
_journal_volume                  11
_journal_year                    2015
_chemical_formula_sum            'C42 H86 N4 O6'
_chemical_formula_weight         743.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14jv0j
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-10 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.162(5)
_cell_angle_beta                 91.821(5)
_cell_angle_gamma                96.985(5)
_cell_formula_units_Z            1
_cell_length_a                   4.7746(3)
_cell_length_b                   5.4698(3)
_cell_length_c                   44.772(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1159.66(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            8062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0830
_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^)+(0.0991P)^2^+0.7926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                2567
_reflns_number_total             4034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sm01305d2.cif
_cod_data_source_block           llq2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520507.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520507