A steroid-based gelator of A(LS)2 type: tuning gel properties by metal coordination
Svobodová, Hana; Nonappa,; Lahtinen, Manu; Wimmer, Zdeněk; Kolehmainen, Erkki; Soft Matter 8 (2012) 7840–; doi:10.1039/c2sm25259g

data_1515345
_publ_section_title
;
 A steroid-based gelator of A(LS)2 type: tuning gel properties by metal
 coordination
;
_journal_issue                   30
_journal_name_full               'Soft Matter'
_journal_page_first              7840
_journal_paper_doi               10.1039/c2sm25259g
_journal_volume                  8
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C64.1 H96.9 N3 O6, C65 H99 N3 O6, 4(C3 H7 N O), 0.3(C3 H7)'
_chemical_formula_sum            'C142 H226 N10 O16'
_chemical_formula_weight         2329.33
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                83.436(2)
_cell_angle_beta                 86.000(3)
_cell_angle_gamma                80.353(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1385(2)
_cell_length_b                   14.6387(5)
_cell_length_c                   37.9634(9)
_cell_measurement_reflns_used    11660
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      77.0692
_cell_measurement_theta_min      3.0764
_cell_volume                     3336.63(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
SHELXH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -39.00 25.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- -2.0000 -58.0000 26.0000 64

2 omega 7.00 32.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 42.0000 88.0000 113.0000 25

3 omega -117.00 -11.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- -42.6959 -77.0000 0.0000 106

4 omega -45.00 27.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- -42.6959 37.0000 -30.0000 72

5 omega -118.00 -29.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- -42.6959 172.0000 98.0000 89

6 omega -121.00 -22.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- -42.6959 -19.0000 150.0000 99

7 omega 23.00 98.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 42.6959 -125.0000 60.0000 75

8 omega 14.00 39.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 46.0000 80.0000 -2.0000 25

9 omega 13.00 38.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 46.0000 82.0000 -145.0000 25

10 omega 17.00 42.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 50.0000 82.0000 91.0000 25

11 omega 18.00 43.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 50.0000 81.0000 -13.0000 25

12 omega 18.00 45.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 50.0000 80.0000 -92.0000 27

13 omega 22.00 47.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 78.0000 -139.0000 25

14 omega 22.00 47.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 78.0000 119.0000 25

15 omega 32.00 60.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 62.0000 75.0000 -36.0000 28

16 omega 31.00 66.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 62.0000 77.0000 136.0000 35

17 omega 35.00 61.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 76.0000 37.0000 26

18 omega 35.00 63.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 76.0000 -5.0000 28

19 omega 35.00 61.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 76.0000 -172.0000 26

20 omega 93.00 119.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 76.0000 -172.0000 26

21 omega 84.00 136.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 76.0000 -141.0000 52

22 omega 35.00 61.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 76.0000 -141.0000 26

23 omega 39.00 77.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 70.0000 75.0000 109.0000 38

24 omega 110.00 147.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 76.0000 -118.0000 37

25 omega 43.00 69.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 76.0000 -118.0000 26

26 omega 44.00 78.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 77.0000 -84.0000 34

27 omega 43.00 120.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 75.0000 57.0000 77

28 omega 123.00 148.00 1.0000 26.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 77.0000 -84.0000 25

29 omega 116.00 178.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 0.0000 62

30 omega 80.00 150.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -60.0000 70

31 omega 81.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 0.0000 25

32 omega 114.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 90.0000 63

33 omega 80.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -120.0000 26

34 omega 83.00 110.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 90.0000 27

35 omega 80.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 90.0000 26

36 omega 132.00 158.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 30.0000 26

37 omega 80.00 154.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -150.0000 74

38 omega 33.00 112.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 -102.0000 104.0000 79

39 omega 83.00 109.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 120.0000 26

40 omega 80.00 178.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -30.0000 98

41 omega 80.00 178.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 60.0000 98

42 omega 84.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 150.0000 93

43 omega 83.00 115.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 -60.0000 32

44 omega 30.00 99.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 -94.0000 -90.0000 69

45 omega 80.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -180.0000 97

46 omega 89.00 121.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 -90.0000 32

47 omega 83.00 110.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 0.0000 27

48 omega 115.00 140.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 120.0000 25

49 omega 30.00 107.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 -94.0000 -180.0000 77

50 omega 81.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 120.0000 25

51 omega 84.00 109.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 -180.0000 25

52 omega 85.00 112.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 30.0000 27

53 omega 83.00 110.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 -30.0000 27

54 omega 88.00 148.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 61.0000 60.0000 60

55 omega 95.00 169.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 125.0000 -120.0000 74

56 omega 40.00 120.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 -125.0000 30.0000 80

57 omega 122.00 148.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -120.0000 26

58 omega 80.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 150.0000 26

59 omega 135.00 175.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 125.0000 150.0000 40

60 omega 80.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 30.0000 26

61 omega 139.00 164.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -90.0000 25

62 omega 80.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 110.9447 77.0000 -90.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1029237000
_diffrn_orient_matrix_UB_12      -0.0350022000
_diffrn_orient_matrix_UB_13      0.0359215000
_diffrn_orient_matrix_UB_21      -0.2248954000
_diffrn_orient_matrix_UB_22      -0.0235039000
_diffrn_orient_matrix_UB_23      0.0155946000
_diffrn_orient_matrix_UB_31      0.0616954000
_diffrn_orient_matrix_UB_32      -0.0987076000
_diffrn_orient_matrix_UB_33      -0.0118100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            56055
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         69.50
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.1202
_exptl_crystal_size_min          0.0264
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         23877
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                17576
_reflns_number_total             23877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm25259g.txt
_cod_data_source_block           oen130ag_2_red-2
_cod_original_cell_volume        3336.62(17)
_cod_database_code               1515345
_chemical_oxdiff_formula         'C142 H226 N10 O16'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13