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

data_4114028
_publ_contact_author_address
;
 Department of Chemistry
 Virginia Polytechnic Institute and State University
 Blacksburg, VA, USA, 24061
;
_publ_contact_author_email       hwgibson@vt.edu
_publ_contact_author_fax         540-231-8517
_publ_contact_author_name        'Harry W. Gibson'
_publ_contact_author_phone       540-231-5902
_publ_section_title
;
 First Pseudorotaxane-Like [3]Complexes Based on Cryptands and Paraquat:
 Self-Assembly and Crystal Structures
;
_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        'local laboratory'
_chemical_formula_moiety
'2(C36 H54 O15), C12 H14 N2 2+, 2(P F6 1-), 6(H2 O), 3(C3 H6 O)'
_chemical_formula_sum            'C93 H152 F12 N2 O39 P2'
_chemical_formula_weight         2212.17
_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_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                94.485(7)
_cell_angle_beta                 101.04(1)
_cell_angle_gamma                99.14(1)
_cell_formula_units_Z            1
_cell_length_a                   13.298(2)
_cell_length_b                   13.641(1)
_cell_length_c                   15.622(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     2728.7(5)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15055
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   \y_scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    calculated_U=1.3_x_bonding_atom
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_refine_ls_number_reflns         6871
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.087
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          6871
_reflns_number_total             14459
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ja034968hsi20030303_043456.cif
_cod_data_source_block           3b.1.3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2728(1)
_cod_original_formula_sum        'C93 H152 N2 O39 F12 P2'
_cod_database_code               4114028