First Pseudorotaxane-Like [3]Complexes Based on Cryptands and Paraquat: Self-Assembly and Crystal Structures
Huang, Feihe; Gibson, Harry W.; Bryant, William S.; Nagvekar, Devdatt S.; Fronczek, Frank R.; Journal of the American Chemical Society 125 (2003) 9367–9371; doi:10.1021/ja034968h

data_4119085
_publ_section_title
;
 First Pseudorotaxane-Like [3]Complexes Based on Cryptands and
 Paraquat:&#x00A0; Self-Assembly and Crystal Structures
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9367
_journal_page_last               9371
_journal_paper_doi               10.1021/ja034968h
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C75 H104 F12 N2 O25 P2 '
_chemical_formula_sum            'C75 H104 F12 N2 O25 P2'
_chemical_formula_weight         1723.57
_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
_audit_creation_date             03-09-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                93.030(14)
_cell_angle_beta                 93.740(15)
_cell_angle_gamma                105.361(15)
_cell_formula_units_Z            1
_cell_length_a                   10.831(2)
_cell_length_b                   13.165(2)
_cell_length_c                   14.474(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1980.6(6)
_computing_cell_refinement
; 
 USER DEFINED 6 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 USER DEFINED 5 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40888
_diffrn_reflns_theta_full        24.023
_diffrn_reflns_theta_max         29.386
_diffrn_reflns_theta_min         2.828
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
 DIFABS (Walker & Stuart, 1983) 
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             906.000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       5.9(20)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9627
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4019
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 815. 397. 651. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0766
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4019
_reflns_number_total             10001
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ja034968hsup3.cif
_cod_data_source_block           CRYSTALS_cif
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C75 H104 F12 N2 O25 P2 '
_cod_database_code               4119085