Anion tuning of the rheology, morphology and gelation of a low molecular weight salt hydrogelator
Lloyd, Gareth O.; Steed, Jonathan W.; Soft Matter 7 (2011) 75–; doi:10.1039/c0sm00594k

data_1515974
_publ_section_title
;
 Anion tuning of the rheology, morphology and gelation of a low molecular
 weight salt hydrogelator
;
_journal_issue                   1
_journal_name_full               'Soft Matter'
_journal_page_first              75
_journal_paper_doi               10.1039/c0sm00594k
_journal_volume                  7
_journal_year                    2011
_chemical_formula_sum            'C11.5 H14 Cl N5 O4'
_chemical_formula_weight         321.72
_chemical_name_systematic
;
2(3.10H+) 2Cl MeOH H2O
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                70.74(2)
_cell_angle_beta                 77.71(2)
_cell_angle_gamma                87.03(2)
_cell_formula_units_Z            4
_cell_length_a                   7.557(8)
_cell_length_b                   14.027(16)
_cell_length_c                   15.689(17)
_cell_measurement_temperature    120(2)
_cell_volume                     1534(3)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker software'
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  SMART1000
_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  0.2267
_diffrn_reflns_av_sigmaI/netI    0.2405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15248
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.964
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.784
_refine_ls_R_factor_all          0.3683
_refine_ls_R_factor_gt           0.2848
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5981
_refine_ls_wR_factor_ref         0.6243
_reflns_number_gt                2474
_reflns_number_total             5366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sm00594k.txt
_cod_data_source_block           Clsalt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515974