Toward Interlocked Molecules beyond Catenanes and Rotaxanes
Chang, Theresa; Heiss, Aaron M.; Cantrill, Stuart J.; Fyfe, Matthew C. T.; Pease, Anthony R.; Rowan, Stuart J.; Stoddart, J. Fraser; Williams, David J.; Organic Letters 2 (2000) 2943–; doi:10.1021/ol006187g

data_1507549
_publ_section_title
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 Toward Interlocked Molecules beyond Catenanes and Rotaxanes
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_journal_issue                   19
_journal_name_full               'Organic Letters'
_journal_page_first              2943
_journal_paper_doi               10.1021/ol006187g
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C80 H100 F12 N4 O20 P2'
_chemical_formula_weight         1727.58
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.524(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.044(2)
_cell_length_b                   25.471(2)
_cell_length_c                   14.6318(15)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      10.73
_cell_volume                     4115.6(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7344
_diffrn_reflns_theta_max         63.99
_diffrn_reflns_theta_min         3.29
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.6975
_exptl_absorpt_correction_T_min  0.5423
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       needles
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_coef       0.0019(2)
_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_all   1.041
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_obs          0.0615
_refine_ls_shift/esd_max         -0.141
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+1.4044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1729
_refine_ls_wR_factor_obs         0.1639
_reflns_number_observed          6389
_reflns_number_total             6985
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol006187g.cif
_cod_data_source_block           fs9911
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+1.4044P] 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^)+(0.1243P)^2^+1.4044P] 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        4115.7(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1507549