An <i>S</i><sub>10</sub>-symmetric 5-fold Interlocked [2]Catenane.
Ronson, Tanya K.; Wang, Yujia; Baldridge, Kim; Siegel, Jay S.; Nitschke, Jonathan R.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03349

data_4135040
_publ_section_title
;
 An <i>S</i><sub>10</sub>-symmetric 5-fold Interlocked [2]Catenane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03349
_journal_year                    2020
_chemical_formula_moiety
'C340 H240 N40 S20 Cu10, 10(B F4), 16.25(C2 H3 N), 2.5(C4 H10 O)'
_chemical_formula_sum            'C382.5 H313.75 B10 Cu10 F40 N56.25 O2.5 S20'
_chemical_formula_weight         7882.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 110.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.308(7)
_cell_length_b                   28.413(6)
_cell_length_c                   44.063(9)
_cell_measurement_reflns_used    70940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5261747039
_cell_measurement_theta_min      0.942695094014
_cell_volume                     38936(16)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            243326
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        22.502
_diffrn_reflns_theta_max         22.502
_diffrn_reflns_theta_min         0.941
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.960773912838
_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    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             16170
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4999
_refine_ls_number_reflns         55303
_refine_ls_number_restraints     8887
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0870
_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^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37740
_reflns_number_total             55303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03349_si_002.cif
_cod_data_source_block           tkr1254_sq
_cod_original_cell_volume        38935(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C382.50 H313.75 B10 Cu10 F40 N56.25 O2.50 S20'
_cod_database_code               4135040
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              42620
_shelx_hkl_checksum              18637
_shelx_fab_checksum              54368