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_4121436
_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
;
'C168 H101 Br16 Cu8 N32, 8(B F4), 0.5(C4 H10 O), 5(C2 H3 N) ' 
;
_chemical_formula_sum            'C180 H124 B8 Br16 Cu8 F32 N37 O0.5'
_chemical_formula_weight         5294.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.894(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.2607(10)
_cell_length_b                   25.8641(5)
_cell_length_c                   38.3681(9)
_cell_measurement_reflns_used    28431
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      61.3508
_cell_measurement_theta_min      3.2888
_cell_volume                     44100.7(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'w/ scans'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            104557
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             20696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2306
_refine_ls_number_reflns         23027
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+387.2785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                19066
_reflns_number_total             23027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412964r_si_001.cif
_cod_data_source_block           wm-9-156
_cod_original_cell_volume        44100.7(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C180 H124 B8 Br16 Cu8 F32 N37 O0.50'
_cod_database_code               4121436