Formation of toroids by self-assembly of an α–α corner mimetic: supramolecular cyclization
Podder, Debasish; Bera, Santu; Debnath, Mintu; Das, Tanmay; Haldar, Debasish; Journal of Materials Chemistry B 5 (2017) 7583–; doi:10.1039/C7TB01711A

data_7236695
_publ_section_title
;
 Formation of toroids by self-assembly of an \a--\a corner mimetic:
 supramolecular cyclization
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              7583
_journal_paper_doi               10.1039/C7TB01711A
_journal_volume                  5
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C56 H82 N8 O12, 2(H2 O)'
_chemical_formula_sum            'C56 H86 N8 O14'
_chemical_formula_weight         1095.33
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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  Olex2 1.2-ac2
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2017-06-07 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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_computing_molecular_graphics
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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
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SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
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_diffrn_measurement_details
;
  1 omega   23.00   48.00   0.5000   16.7650
omega____ theta____ kappa____ phi______ frames
    -        0.7031  -57.0000 -180.0000 50

  2 omega  -79.00  -53.00   0.5000   16.7650
omega____ theta____ kappa____ phi______ frames
    -        0.7031  -57.0000 -180.0000 52

  3 omega  -33.00   -3.00   0.5000   16.7650
omega____ theta____ kappa____ phi______ frames
    -        0.7031  -57.0000 -180.0000 60

  4 omega  -20.00   26.00   0.5000   67.0500
omega____ theta____ kappa____ phi______ frames
    -      -29.4154  -99.0000  120.0000 92

  5 omega   10.00  113.00   0.5000   67.0500
omega____ theta____ kappa____ phi______ frames
    -       30.8217   77.0000   60.0000 206
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_13      0.0021722000
_diffrn_orient_matrix_UB_21      -0.0296027000
_diffrn_orient_matrix_UB_22      -0.0215207000
_diffrn_orient_matrix_UB_23      0.0094767000
_diffrn_orient_matrix_UB_31      -0.0295158000
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_diffrn_orient_matrix_UB_33      -0.0052726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2360.0
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.191
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+3.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                4274
_reflns_number_total             5662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tb01711a2.cif
_cod_data_source_block           xylat
_cod_original_cell_volume        6406.3(5)
_cod_database_code               7236695
_chemical_oxdiff_formula         'C H N O'
_exptl_crystal_f_000'            2361.13
_reflns_odcompleteness_completeness 86.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32