A novel Na+ coordination mediated supramolecular organogel based on isosteviol: water-assisted self-assembly, in situ forming and selective gelation abilities
Zhang, Tao; Wu, Ya; Gao, Lihong; Song, Zhongtai; Zhao, Li; Zhang, Yunxiao; Tao, Jingchao; Soft Matter 9 (2013) 638–; doi:10.1039/c2sm27062e

data_1514904
_publ_section_title
;
 A novel Na+ coordination mediated supramolecular organogel based on
 isosteviol: water-assisted self-assembly, in situ forming and selective
 gelation abilities
;
_journal_issue                   3
_journal_name_full               'Soft Matter'
_journal_page_first              638
_journal_paper_doi               10.1039/c2sm27062e
_journal_volume                  9
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H33 O6 S, Na, H2 O'
_chemical_formula_sum            'C22 H35 Na O7 S'
_chemical_formula_weight         466.55
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.35356(14)
_cell_length_b                   22.3698(4)
_cell_length_c                   28.0780(6)
_cell_measurement_reflns_used    6457
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9441
_cell_measurement_theta_min      3.1451
_cell_volume                     4618.77(16)
_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_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -1.00 25.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 60.0000 26

2 omega 42.00 68.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 -90.0000 26

3 omega -110.00 -64.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -145.0000 -129.0000 46

4 omega -62.00 -21.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -61.0000 150.0000 41

5 omega -119.00 -86.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 178.0000 -180.0000 33

6 omega -110.00 -26.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -57.0000 -60.0000 84

7 omega -3.00 57.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 -57.0000 -90.0000 60

8 omega 43.00 83.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -45.0000 0.0000 40

9 omega 41.00 67.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 30.0000 26

10 omega 83.00 159.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 30.0000 -30.0000 76

11 omega 40.00 70.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -94.0000 0.0000 30

12 omega 82.00 109.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -94.0000 0.0000 27

13 omega 42.00 90.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 -60.0000 48

14 omega 39.00 90.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 60.0000 51

15 omega 104.00 129.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 109.0000 -119.0000 25

16 omega 50.00 109.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -94.0000 90.0000 59

17 omega 39.00 68.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -30.0000 150.0000 29

18 omega 40.00 109.00 1.0000 51.0000
omega____ theta____ kappa____ phi______ frames
- 111.7251 -109.0000 -35.0000 69

19 omega -21.00 69.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 57.0000 -150.0000 90

20 omega 34.00 105.00 1.0000 19.0000
omega____ theta____ kappa____ phi______ frames
- 55.8625 57.0000 60.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0401044000
_diffrn_orient_matrix_UB_12      0.0654860000
_diffrn_orient_matrix_UB_13      0.0132164000
_diffrn_orient_matrix_UB_21      0.0262493000
_diffrn_orient_matrix_UB_22      0.0151835000
_diffrn_orient_matrix_UB_23      -0.0530610000
_diffrn_orient_matrix_UB_31      -0.2041281000
_diffrn_orient_matrix_UB_32      0.0148495000
_diffrn_orient_matrix_UB_33      -0.0041964000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17225
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87519
_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_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0799P)^2^+3.8546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                7536
_reflns_number_total             8245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm27062e.txt
_cod_data_source_block           201207114
_cod_depositor_comments
;

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H70 Na2 O14 S2'
_cod_original_formula_weight         933.10
_cod_original_formula_moiety         'C44 H66 Na2 O14 S2'
_cod_original_formula_units_Z            4
_cod_database_code               1514904
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97