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_1554599
_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
'C66 H60 N14 Zn2, 1.5(C F3 O3 S), 2.5(F6 Sb), 1.5(C2 H3 N)'
_chemical_formula_sum            'C70.5 H64.5 F19.5 N15.5 O4.5 S1.5 Sb2.5 Zn2'
_chemical_formula_weight         2054.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_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                 123.314(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3977(13)
_cell_length_b                   31.6390(13)
_cell_length_c                   22.0583(9)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      124.807
_cell_measurement_theta_min      4.923
_cell_volume                     18894.9(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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56673
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        58.929
_diffrn_reflns_theta_max         58.929
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    7.258
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.3713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             8152
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.418(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2229
_refine_ls_number_reflns         25343
_refine_ls_number_restraints     4263
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1277P)^2^+64.5576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                19795
_reflns_number_total             25343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05085f2.cif
_cod_data_source_block           jnb129_sq
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum
'C70.50 H64.50 F19.50 N15.50 O4.50 S1.50 Sb2.50 Zn2'
_cod_database_code               1554599
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.812
_shelx_res_checksum              30708
_shelx_fab_checksum              83391