Anion-Templated Rotaxane Formation
James A. Wisner; Paul D. Beer; Michael G. B. Drew; Mark R. Sambrook; Journal of the American Chemical Society 124 (2002) 12469–12476; doi:10.1021/ja027519a

data_4115223
_publ_section_title
;
 Anion-Templated Rotaxane Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12469
_journal_page_last               12476
_journal_paper_doi               10.1021/ja027519a
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C111 H131.5 Cl N5 O13.5'
_chemical_formula_weight         1787.16
_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                100.249(10)
_cell_angle_beta                 106.678(10)
_cell_angle_gamma                101.871(10)
_cell_formula_units_Z            2
_cell_length_a                   14.73(2)
_cell_length_b                   18.51(2)
_cell_length_c                   21.25(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5255(12)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16350
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1915
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0060(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         16350
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.3247
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.258
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1798P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.3440
_reflns_number_gt                4797
_reflns_number_total             16350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027519a-2_s2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1798P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1798P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5257(13)
_cod_original_formula_sum        'C111 H131.50 Cl N5 O13.50'
_cod_database_code               4115223