Thiophene donor-acceptor [2]rotaxanes.
Ikeda, Taichi; Higuchi, Masayoshi; Sato, Akira; Kurth, Dirk G.; Organic letters 10 (2008) 2215–2218; doi:10.1021/ol800624c

data_1504682
_publ_section_title
;
 Thiophene donor-acceptor [2]rotaxanes.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2215
_journal_page_last               2218
_journal_paper_doi               10.1021/ol800624c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C72 H98 N4 O6 S2 Si2, 4(F6 P), 6(C2 H3 N) '
_chemical_formula_sum            'C84 H116 F24 N10 O6 P4 S2 Si2'
_chemical_formula_weight         2062.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                91.128(5)
_cell_angle_beta                 101.002(5)
_cell_angle_gamma                114.600(5)
_cell_formula_units_Z            1
_cell_length_a                   11.323(4)
_cell_length_b                   11.942(4)
_cell_length_c                   20.512(7)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.54
_cell_volume                     2460.2(15)
_computing_cell_refinement       'Bruker AXS SAINT PLUS 6.45'
_computing_data_collection       'Bruker AXS SMART for WNT/2000 5.625'
_computing_data_reduction        'Bruker AXS SAINT PLUS 6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX CCDarea-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19209
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        -0.01
_diffrn_standards_number         290
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+1.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                6068
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800624c-file002.cif
_cod_data_source_block           c:\nims\wingx\ikeda\sato\sato
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C84 H116 F24 N10 O6 P4 S2 Si2  '
_cod_database_code               1504682