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_4125458
_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            'C108 H118 F12 N8 O27 Rh4 S4'
_chemical_formula_weight         2727.98
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.1820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.736(3)
_cell_length_b                   14.9836(11)
_cell_length_c                   24.2513(18)
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.17
_cell_volume                     13167.5(17)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.124
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             5560
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 solvents (half of a diethyl ether molecule) which could not 
 be restrained properly. Therefore, SQUEEZE algorithm was 
 used to omit them. 
;
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         15003
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0526
_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^)+(0.1050P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10039
_reflns_number_total             15003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11968_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4125454--4125461.cif.'
_cod_original_cell_volume        13167.6(17)
_cod_database_code               4125458
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-2
_shelx_res_checksum              84647
_shelx_hkl_checksum              55159