Redox-Controlled Selective Docking in a [2]Catenane Host
Gokhan Barin; Marco Frasconi; Scott M. Dyar; Julien Iehl; Onur Buyukcakir; Amy A. Sarjeant; Raanan Carmieli; Ali Coskun; Michael R. Wasielewski; J. Fraser Stoddart; Journal of the American Chemical Society 135 (2013) 2466–2469; doi:10.1021/ja3125004

data_4119372
_publ_section_title
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 Redox-Controlled Selective Docking in a [2]Catenane Host
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2466
_journal_page_last               2469
_journal_paper_doi               10.1021/ja3125004
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H40 N4, 1.6(C3 H7 O0.5), 2(F6 P)'
_chemical_formula_sum            'C52.8 H51.2 F12 N4 O0.8 P2'
_chemical_formula_weight         1044.52
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-14
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.0012(6)
_cell_length_b                   11.2967(4)
_cell_length_c                   13.7427(5)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.72
_cell_measurement_theta_min      3.22
_cell_volume                     2949.88(18)
_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      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16360
_diffrn_reflns_theta_full        64.38
_diffrn_reflns_theta_max         64.38
_diffrn_reflns_theta_min         2.33
_diffrn_source                   microsource
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0827 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.8323.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       plate
_exptl_crystal_F_000             1081
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3247
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3125004_si_002.cif
_cod_data_source_block           n1456
_cod_original_formula_sum        'C52.80 H51.20 F12 N4 O0.80 P2'
_cod_database_code               4119372
_smtbx_masks_special_details
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  Only the
atoms used in the refinement model are reported in the formula here.

Total solvent accessible volume / cell = 561.4 Ang^3^ [19.0%]
Total electron count / cell = 120.2
;