Self-inclusion of proline-functionalised calix[4]arene leads to hydrogelation
Ching Yong Goh; Thomas Becker; David H. Brown; Brian W. Skelton; Franca Jones; Mauro Mocerino; Mark I. Ogden; Chem.Commun. 47 (2011) 6057–; doi:10.1039/c1cc11286d

data_7106414
_publ_section_title
;
 Self-inclusion of proline-functionalised calix[4]arene leads to
 hydrogelation
;
_journal_name_full               Chem.Commun.
_journal_page_first              6057
_journal_paper_doi               10.1039/c1cc11286d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C52 H60.6 La0.40 N4 O12.8, 6(H2 O)'
_chemical_formula_sum            'C52 H72.6 La0.4 N4 O18.8'
_chemical_formula_weight         1110.10
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-29T14:57:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.056(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.5856(13)
_cell_length_b                   9.6028(3)
_cell_length_c                   35.8812(9)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.5554
_cell_measurement_theta_min      2.9762
_cell_volume                     12108.5(7)
_computing_cell_refinement
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_data_reduction
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0423256488
_diffrn_orient_matrix_UB_12      0.0288197734
_diffrn_orient_matrix_UB_13      0.016272571
_diffrn_orient_matrix_UB_21      -0.0116863062
_diffrn_orient_matrix_UB_22      0.0402141497
_diffrn_orient_matrix_UB_23      0.0382924998
_diffrn_orient_matrix_UB_31      0.0052976829
_diffrn_orient_matrix_UB_32      -0.1543537184
_diffrn_orient_matrix_UB_33      0.0131480826
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            22605
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale_mauve
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spear
_exptl_crystal_F_000             4694
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10475
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3427
_refine_ls_wR_factor_ref         0.3743
_reflns_number_gt                4678
_reflns_number_total             10475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc11286d.txt
_cod_data_source_block           mmcy08
_cod_original_formula_sum        'C52 H72.60 La0.40 N4 O18.80'
_cod_database_code               7106414