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_1554598
_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
;
'C408 H264 Co8 N72 Zn6, 16(C1 F3 O3 S1), 16(C6 H6), 11.5(C2 H3 N), 5.75 (H2 O)'
;
_chemical_formula_sum
'C531.5 H392.25 F48 N82.25 Ni8 O53.25 S16 Zn6'
_chemical_formula_weight         11069.86
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.210(5)
_cell_length_b                   34.210(5)
_cell_length_c                   27.215(5)
_cell_measurement_reflns_used    52777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6318616223
_cell_measurement_theta_min      1.46961044914
_cell_volume                     31850(9)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.360
_diffrn_reflns_theta_max         20.360
_diffrn_reflns_theta_min         1.092
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.952391076963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             11350
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2025
_refine_ls_number_reflns         17157
_refine_ls_number_restraints     3990
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3372
_refine_ls_wR_factor_ref         0.3532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11538
_reflns_number_total             17157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05085f2.cif
_cod_data_source_block           egp309a_sq
_cod_original_cell_volume        31852(11)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum
'C531.50 H392.25 F48 N82.25 Ni8 O53.25 S16 Zn6'
_cod_database_code               1554598
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              4795
_shelx_fab_checksum              11733