Taco complex templated syntheses of a cryptand/paraquat [2]rotaxane and a [2]catenane by olefin metathesis.
Li, Shijun; Liu, Ming; Zheng, Bo; Zhu, Kelong; Wang, Feng; Li, Ning; Zhao, Xiao-Li; Huang, Feihe; Organic letters 11 (2009) 3350–3353; doi:10.1021/ol9012052

data_1504035
_publ_section_title
;
 Taco complex templated syntheses of a cryptand/paraquat [2]rotaxane and a
 [2]catenane by olefin metathesis.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3350
_journal_page_last               3353
_journal_paper_doi               10.1021/ol9012052
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C70 H79 F24 N4 O12 P4'
_chemical_formula_weight         1748.25
_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                77.624(2)
_cell_angle_beta                 84.730(2)
_cell_angle_gamma                78.959(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3566(7)
_cell_length_b                   13.8761(7)
_cell_length_c                   26.4176(13)
_cell_measurement_temperature    173(2)
_cell_volume                     4687.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54027
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.532723
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         16311
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1030
_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^)+(0.1800P)^2^+8.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2814
_refine_ls_wR_factor_ref         0.3084
_reflns_number_gt                10039
_reflns_number_total             16311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol9012052_si_001.cif
_cod_data_source_block           6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504035