Ultrasound-induced gelation of a giant macrocycle.
Núñez-Villanueva, Diego; Jinks, Michael A.; Gómez Magenti, Jorge; Hunter, Christopher A.; Chemical communications (Cambridge, England) 54 (2018) 10874–10877; doi:10.1039/c8cc04742a

data_7122330
_publ_section_title
;
 Ultrasound-induced gelation of a giant macrocycle.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10874
_journal_page_last               10877
_journal_paper_doi               10.1039/c8cc04742a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C34 H40 N2 O6'
_chemical_formula_sum            'C34 H40 N2 O6'
_chemical_formula_weight         572.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.466(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4062(2)
_cell_length_b                   15.5550(5)
_cell_length_c                   27.3276(9)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      67.14
_cell_measurement_theta_min      3.27
_cell_volume                     3128.21(17)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.114
_diffrn_reflns_theta_max         67.114
_diffrn_reflns_theta_min         3.255
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.8489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4525
_reflns_number_total             5558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04742a3.cif
_cod_data_source_block           CH_B2_0008
_cod_depositor_comments          'Adding full bibliography for 7122330.cif.'
_cod_database_code               7122330
_cambridge_user_name             'Diego Nunez'
_cambridge_user_crsid            dn325
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             DN507-3-F3
_cambridge_data_id               CH_B2_0008
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              17869