The effects of conformation on the noncovalent bonding interactions in a bistable donor-acceptor [3]catenane
Cheng Wang; Dennis Cao; Albert Fahrenbach; Sergio Grunder; Sanjeev Dey; Amy Sarjeant; J.Stoddart; Chem.Commun. 48 (2012) 9245–; doi:10.1039/c2cc34190e

data_7108317
_publ_section_title
;
 The effects of conformation on the noncovalent bonding interactions in a
 bistable donor-acceptor [3]catenane
;
_journal_name_full               Chem.Commun.
_journal_page_first              9245
_journal_paper_doi               10.1039/c2cc34190e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C68 H88 O20 S8, 2(C36 H32 N4), 8(F6 P)'
_chemical_formula_sum            'C140 H152 F48 N8 O20 P8 S8'
_chemical_formula_weight         3682.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-09-02
_audit_creation_method
;
Olex2 1.1
(compiled Aug 18 2011 06:34:35, GUI svn.r3819)
;
_cell_angle_alpha                93.109(4)
_cell_angle_beta                 104.124(3)
_cell_angle_gamma                90.629(3)
_cell_formula_units_Z            1
_cell_length_a                   13.9148(6)
_cell_length_b                   16.0786(8)
_cell_length_c                   21.8368(11)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.17
_cell_measurement_theta_min      3.36
_cell_volume                     4729.4(4)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1879
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22595
_diffrn_reflns_theta_full        62.56
_diffrn_reflns_theta_max         62.56
_diffrn_reflns_theta_min         2.09
_diffrn_source                   microsource
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
"SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0667 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.7465.
The \l/2 correction factor is 0.00.
{Info from Y:\Amy\n1218\n1218a.abs}
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         14503
_refine_ls_number_restraints     1128
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2774
_refine_ls_R_factor_gt           0.1280
_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^)+(0.1227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3112
_refine_ls_wR_factor_ref         0.3540
_reflns_number_gt                3974
_reflns_number_total             14503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34190e.txt
_cod_data_source_block           n1218
_cod_database_code               7108317
_smtbx_masks_special_details
;
Total solvent accessible volume / cell = 973.1 Ang^3^ [20.6%]
Total electron count / cell = 191.9
As the exact content of the solvents disordered in the lattice is not known, only the atoms used in the refinement model are reported in the formula given here.
;