Halogen bonded Borromean networks by design: topology invariance and metric tuning in a library of multi-component systems
Kumar, Vijith; Pilati, Tullio; Terraneo, Giancarlo; Meyer, Franck; Metrangolo, Pierangelo; Resnati, Giuseppe; Chem. Sci. 8 (2017) 1801–; doi:10.1039/C6SC04478F

data_1544369
_publ_section_title
;
 Halogen bonded Borromean networks by design: topology invariance and
 metric tuning in a library of multi-component systems
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1801
_journal_paper_doi               10.1039/C6SC04478F
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety
'2(C18 H36 K N2 O6 1+), 3(C8 F16 I2), 2(Br 1-)'
_chemical_formula_sum            'C60 H72 Br2 F48 I6 K2 N4 O12'
_chemical_formula_weight         2952.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   11.727(2)
_cell_length_b                   11.727
_cell_length_c                   20.290(3)
_cell_measurement_reflns_used    11486
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      33.861
_cell_measurement_theta_min      2.243
_cell_volume                     2416.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_diffrn_ambient_temperature      127(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35618
_diffrn_reflns_theta_full        39.00
_diffrn_reflns_theta_max         34.30
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.849781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     569
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0521P)^2^+0.4348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                5316
_reflns_number_total             6464
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6sc04478f3.cif
_cod_data_source_block           re194t1
_cod_depositor_comments          'Adding full bibliography for 1544369.cif.'
_cod_database_code               1544369