Tuning the structure of 1,3,5-benzene tricarboxamide self-assemblies through stereochemistry.
Caumes, Xavier; Baldi, Arianna; Gontard, Geoffrey; Brocorens, Patrick; Lazzaroni, Roberto; Vanthuyne, Nicolas; Troufflard, Claire; Raynal, Matthieu; Bouteiller, Laurent; Chemical communications (Cambridge, England) 52 (2016) 13369–13372; doi:10.1039/c6cc07325e

data_7125181
_publ_section_title
;
 Tuning the structure of 1,3,5-benzene tricarboxamide self-assemblies
 through stereochemistry.
;
_journal_issue                   91
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13369
_journal_page_last               13372
_journal_paper_doi               10.1039/c6cc07325e
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H75 N3 O9'
_chemical_formula_sum            'C48 H75 N3 O9'
_chemical_formula_weight         838.11
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-07-08 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                61.685(2)
_cell_angle_beta                 76.210(2)
_cell_angle_gamma                82.022(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0223(3)
_cell_length_b                   15.7744(4)
_cell_length_c                   15.9080(4)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      65.32
_cell_measurement_theta_min      3.19
_cell_volume                     2578.18(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72738
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.883
_diffrn_reflns_theta_min         3.331
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 6760 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         17448
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.1928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                15515
_reflns_number_total             17448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07325e2.cif
_cod_data_source_block           ab-bta-6
_cod_original_cell_volume        2578.19(12)
_cod_database_code               7125181
_shelx_res_checksum              68015
_shelx_hkl_checksum              24558