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_1554595
_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 H108 N24 Ni4, 5(C2 F6 O4 S2 N), 3(B F4), 5.25(C2 H3 N), 0.25(C4 H10 O)'
_chemical_formula_sum            'C160.5 H126.25 B3 F27 N29.25 Ni4 O15.25 S5'
_chemical_formula_weight         3649.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 97.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.257(7)
_cell_length_b                   18.552(4)
_cell_length_c                   54.149(11)
_cell_measurement_reflns_used    40518
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6135798327
_cell_measurement_theta_min      1.15880249781
_cell_volume                     34150(12)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            113743
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        23.611
_diffrn_reflns_theta_max         23.611
_diffrn_reflns_theta_min         1.161
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.982524939378
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.046: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             14928
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2489
_refine_ls_number_reflns         27632
_refine_ls_number_restraints     4279
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0817
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18606
_reflns_number_total             27632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05085f2.cif
_cod_data_source_block           egp294
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C160.50 H126.25 B3 F27 N29.25 Ni4 O15.25 S5'
_cod_database_code               1554595
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              76410