Waterproof architectures through subcomponent self-assembly.
Percástegui, Edmundo G; Mosquera, Jesús; Ronson, Tanya K.; Plajer, Alex J.; Kieffer, Marion; Nitschke, Jonathan R.; Chemical science 10 (2019) 2006–2018; doi:10.1039/c8sc05085f

data_1554594
_publ_section_title
;
 Waterproof architectures through subcomponent self-assembly.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2006
_journal_page_last               2018
_journal_paper_doi               10.1039/c8sc05085f
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C144 H144 Cd4 N28, 8(C F3 S O3)'
_chemical_formula_sum            'C152 H144 Cd4 F24 N28 O24 S8'
_chemical_formula_weight         3909.02
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.3297(7)
_cell_length_b                   34.3297(7)
_cell_length_c                   34.3297(7)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      133.341
_cell_measurement_theta_min      7.283
_cell_volume                     40458.5(14)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29643
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.785
_diffrn_reflns_theta_max         66.785
_diffrn_reflns_theta_min         3.642
_exptl_absorpt_coefficient_mu    4.817
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             15840
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0543P)^2^+105.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2668
_reflns_number_total             2961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05085f2.cif
_cod_data_source_block           jnb128_sq
_cod_original_cell_volume        40459(2)
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               1554594
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.495
_shelx_estimated_absorpt_t_max   0.513
_shelx_res_checksum              79999
_shelx_fab_checksum              76462