Stacking Interactions Induced Selective Conformation of Discrete Aromatic Arrays and Borromean Rings.
Zhang, Long; Lin, Lin; Liu, Dong; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin; Journal of the American Chemical Society 139 (2017) 1653–1660; doi:10.1021/jacs.6b11968

data_4125460
_publ_section_title
;
 Stacking Interactions Induced Selective Conformation of Discrete Aromatic
 Arrays and Borromean Rings.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1653
_journal_page_last               1660
_journal_paper_doi               10.1021/jacs.6b11968
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C145 H143 F12 N8 O32 Ru4 S4'
_chemical_formula_weight         3270.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                67.290(2)
_cell_angle_beta                 69.595(2)
_cell_angle_gamma                64.503(2)
_cell_formula_units_Z            2
_cell_length_a                   20.056(3)
_cell_length_b                   20.982(3)
_cell_length_c                   20.994(3)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.20
_cell_volume                     7177.1(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44232
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.078
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3346
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anion and solvents (one triflate anion, two methanol, one 
 diethyl ether and one water molecules) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;
_refine_diff_density_max         2.314
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1768
_refine_ls_number_reflns         25698
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.003
_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          0.2880
_refine_ls_wR_factor_ref         0.3474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11975
_reflns_number_total             25698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11968_si_004.cif
_cod_data_source_block           4a'
_cod_depositor_comments
'Adding full bibliography for 4125454--4125461.cif.'
_cod_original_cell_volume        7177.4(16)
_cod_database_code               4125460
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.983
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              39867
_shelx_hkl_checksum              15638