A shape-persistent arylene ethynylene macrocycle with a multiple acetamide modified cavity: synthesis and gelation.
Ruan, Yang; Li, Qian-Hui; Shu, Lijin; Wan, Jun-Hua; Soft matter 17 (2021) 3242–3249; doi:10.1039/d0sm02144j

data_1560347
_publ_section_title
;
 A shape-persistent arylene ethynylene macrocycle with a multiple
 acetamide modified cavity: synthesis and gelation.
;
_journal_issue                   11
_journal_name_full               'Soft matter'
_journal_page_first              3242
_journal_page_last               3249
_journal_paper_doi               10.1039/d0sm02144j
_journal_volume                  17
_journal_year                    2021
_chemical_formula_sum            'C3.5 H4.5 Br0.5 N0.25 O0.25'
_chemical_formula_weight         94.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-11-30 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.240(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0433(19)
_cell_length_b                   9.2013(15)
_cell_length_c                   14.945(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1624.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10136
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.245
_exptl_crystal_density_diffrn    0.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             187
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0866P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                1932
_reflns_number_total             3681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sm02144j2.cif
_cod_data_source_block           qzr
_cod_depositor_comments          'Adding full bibliography for 1560347.cif.'
_cod_original_cell_volume        1624.3(5)
_cod_original_formula_sum        'C3.50 H4.50 Br0.50 N0.25 O0.25'
_cod_database_code               1560347