Supramolecular Properties of a Monocarboxylic Acid-Functionalized "Texas-Sized" Molecular Box.
Wu, Ren-Tsung; Chi, Xiaodong; Hirao, Takehiro; Lynch, Vincent M.; Sessler, Jonathan L.; Journal of the American Chemical Society 140 (2018) 6823–6831; doi:10.1021/jacs.7b12957

data_4131911
_publ_section_title
;
 Supramolecular Properties of a Monocarboxylic Acid-Functionalized
 &quot;Texas-Sized&quot; Molecular Box.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6823
_journal_page_last               6831
_journal_paper_doi               10.1021/jacs.7b12957
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C39 H34 N10 O2 4+, 4 P F6 1-, 5 C2 H6 S O'
_chemical_formula_sum            'C49 H63 F24 N10 O7 P4 S5'
_chemical_formula_weight         1644.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                100.095(6)
_cell_angle_beta                 107.797(8)
_cell_angle_gamma                98.626(7)
_cell_formula_units_Z            2
_cell_length_a                   14.493(5)
_cell_length_b                   14.921(5)
_cell_length_c                   17.665(6)
_cell_measurement_reflns_used    12254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     3495(2)
_computing_cell_refinement
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution
;

Sheldrick. G. M.  (2015) SHELXT. Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.2308
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34788
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       prism
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     1824
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2665
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+2.3555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.3167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4976
_reflns_number_total             12413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12957_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4131911
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              93067
_shelx_hkl_checksum              99400