Thermodynamic forecasting of mechanically interlocked switches
Olson, Mark A.; Braunschweig, Adam B.; Ikeda, Taichi; Fang, Lei; Trabolsi, Ali; Slawin, Alexandra M. Z.; Khan, Saeed I.; Stoddart, J. Fraser; Organic & Biomolecular Chemistry 7 (2009) 4391–4405; doi:10.1039/B911874H

data_7150748
_publ_section_title
;
 Thermodynamic forecasting of mechanically interlocked switches
;
_journal_issue                   21
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              4391
_journal_page_last               4405
_journal_paper_doi               10.1039/B911874H
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety
'C74 H78 F24 N4 O12 P4 S4,6.5(H2 O),(C6 H14 O)'
_chemical_formula_sum            'C80 H105 F24 N4 O19.5 P4 S4'
_chemical_formula_weight         2142.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.254(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.216(4)
_cell_length_b                   54.971(12)
_cell_length_c                   13.678(4)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.5159
_cell_measurement_theta_min      21.3044
_cell_volume                     10091(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            126248
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4436
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00027(15)
_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   1.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         18198
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.877
_refine_ls_R_factor_all          0.2291
_refine_ls_R_factor_gt           0.1969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5064
_refine_ls_wR_factor_ref         0.5261
_reflns_number_gt                11023
_reflns_number_total             18198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B911874H.txt
_cod_data_source_block           1
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        10091(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C80 H105 F24 N4 O19.50 P4 S4'
_cod_database_code               7150748