A new organogelator based on an enantiopure C2 symmetric pyrrolidine.
Cicchi, Stefano; Ghini, Giacomo; Lascialfari, Luisa; Brandi, Alberto; Betti, Francesca; Berti, Debora; Ferrati, Silvia; Baglioni, Piero; Chemical communications (Cambridge, England)  (2007) 1424–1426; doi:10.1039/b614311c

data_7101813
_publ_section_title
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 A new organogelator based on an enantiopure C2 symmetric pyrrolidine.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1424
_journal_page_last               1426
_journal_paper_doi               10.1039/b614311c
_journal_year                    2007
_chemical_formula_sum            'C29 H49 N3 O4'
_chemical_formula_weight         503.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Dec 21 16:32:07 2006'
;
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_cell_angle_alpha                90.000
_cell_angle_beta                 93.370(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.020(1)
_cell_length_b                   16.571(1)
_cell_length_c                   18.400(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1528.0(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -67.00 -21.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 1.5876 -45.0000 240.0000 0.0000 0.0000 46

2 omega -21.00 24.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 1.5876 45.0000 240.0000 0.0000 0.0000 45

3 omega -22.00 24.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 1.5876 -39.0000 306.0000 0.0000 0.0000 46

4 omega -150.00 -104.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -81.4385 -45.0000 0.0000 0.0000 0.0000 46

5 omega -150.00 -104.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -81.4385 -45.0000 240.0000 0.0000 0.0000 46

6 omega -58.00 -14.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -81.4385 45.0000 0.0000 0.0000 0.0000 44

7 omega 62.00 108.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 -45.0000 120.0000 0.0000 0.0000 46

8 omega 16.00 62.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 -45.0000 0.0000 0.0000 0.0000 46

9 omega 59.00 112.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 -102.0000 18.0000 0.0000 0.0000 53

10 omega 59.00 112.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 -102.0000 -122.0000 0.0000 0.0000 53

11 omega 16.00 62.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 -45.0000 120.0000 0.0000 0.0000 46

12 omega 106.00 156.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 78.0000 83.0000 0.0000 0.0000 50

13 omega 62.00 90.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 84.5485 -45.0000 0.0000 0.0000 0.0000 28

;
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur PX Ultra CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0394350898
_diffrn_orient_matrix_UB_12      -0.0300203709
_diffrn_orient_matrix_UB_13      0.0779206233
_diffrn_orient_matrix_UB_21      -0.0805445583
_diffrn_orient_matrix_UB_22      -0.0837682582
_diffrn_orient_matrix_UB_23      -0.0302973856
_diffrn_orient_matrix_UB_31      0.2943669172
_diffrn_orient_matrix_UB_32      -0.0269604488
_diffrn_orient_matrix_UB_33      0.0072876738
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5945
_diffrn_reflns_theta_full        58.91
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         4.81
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.8667
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(4)
_refine_ls_extinction_coef       0.0049(12)
_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   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                1986
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614311c.txt
_cod_data_source_block           xcalibur
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7101813