ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger
Jonathan C. Barnes; Michal Juríček; Nathan L. Strutt; Marco Frasconi; Srinivasan Sampath; Marc A. Giesener; Psaras L. McGrier; Carson J. Bruns; Charlotte L. Stern; Amy A. Sarjeant; J. Fraser Stoddart; Journal of the American Chemical Society 135 (2013) 183–192; doi:10.1021/ja307360n

data_4119140
_publ_contact_author_name
;
;
_publ_section_title
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 ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1021/ja307360n
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C48 H40 N4, 2(C2 H3 N), 2(C14 H10), 4(F6 P)'
_chemical_formula_sum            'C80 H66 F24 N6 P4'
_chemical_formula_weight         1691.27
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-04
_audit_creation_method
;
  Olex2 1.2
  (compiled May  4 2012 14:03:18, GUI svn.r4222)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.897(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.247(7)
_cell_length_b                   19.121(13)
_cell_length_c                   33.70(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.57
_cell_measurement_theta_min      4.57
_cell_volume                     7246(8)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16633
_diffrn_reflns_theta_full        64.72
_diffrn_reflns_theta_max         64.72
_diffrn_reflns_theta_min         4.56
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0511 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+27.3942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                5494
_reflns_number_total             5949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307360n_si_005.cif
_cod_data_source_block           n1825
_cod_database_code               4119140