Folding and Unfolding Movements in a [2]Pseudorotaxane
Moorthy Suresh; Amal Kumar Mandal; Manoj K. Kesharwani; N. N. Adarsh; Bishwajit Ganguly; Ravi Kumar Kanaparthi; Anunay Samanta; Amitava Das; Journal of Organic Chemistry 76 (2011) 138–144; doi:10.1021/jo101762k

data_4025948
_publ_section_title
;
 Folding and Unfolding Movements in a [2]Pseudorotaxane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              138
_journal_page_last               144
_journal_paper_doi               10.1021/jo101762k
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C39 H44 F6 N2 O10 P'
_chemical_formula_weight         845.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.186(4)
_cell_length_b                   11.5459(13)
_cell_length_c                   12.7286(15)
_cell_measurement_temperature    298(2)
_cell_volume                     4569.1(9)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Phi-Omega scan'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.493
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.493
_refine_ls_R_factor_all          0.2370
_refine_ls_R_factor_gt           0.1828
_refine_ls_shift/su_max          1.068
_refine_ls_shift/su_mean         0.019
_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          0.4525
_refine_ls_wR_factor_ref         0.4747
_reflns_number_gt                2412
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101762k_si_002.cif
_cod_data_source_block           40msbm
_cod_database_code               4025948