Empirical and Theoretical Insights into the Structural Features and Host-Guest Chemistry of M8L4 Tube Architectures.
Meng, Wenjing; League, Aaron B.; Ronson, Tanya K.; Clegg, Jack K.; Isley, 3rd, William C; Semrouni, David; Gagliardi, Laura; Cramer, Christopher J.; Nitschke, Jonathan R.; Journal of the American Chemical Society 136 (2014) 3972–3980; doi:10.1021/ja412964r

data_4121438
_publ_section_title
;
 Empirical and Theoretical Insights into the Structural Features and
 Host-Guest Chemistry of M8L4 Tube Architectures.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3972
_journal_page_last               3980
_journal_paper_doi               10.1021/ja412964r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
;
C184 H152 N32 Cu8, Au3 C4 N4, 7(Sb F6), 38(C2 H3 N), 38(C4 H10 O)
;
_chemical_formula_sum            'C416 H646 Au3 B0 Cu8 F56 N74 O38 Sb7'
_chemical_formula_weight         10307.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.249(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.0540(5)
_cell_length_b                   47.6698(16)
_cell_length_c                   23.0934(5)
_cell_measurement_reflns_used    16609
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.0644
_cell_measurement_theta_min      2.8674
_cell_volume                     25378.9(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27127
_diffrn_reflns_theta_full        33.41
_diffrn_reflns_theta_max         33.41
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    5.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10588
_exptl_crystal_size_max          0.3863
_exptl_crystal_size_mid          0.1473
_exptl_crystal_size_min          0.1329
_platon_squeeze_details
;
electrons included as missing anions and solvent
;
_refine_diff_density_max         2.135
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         14528
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.609
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3618
_refine_ls_wR_factor_ref         0.3709
_reflns_number_gt                12907
_reflns_number_total             14528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412964r_si_001.cif
_cod_data_source_block           small
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4121438