Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a Rotaxane-like Complex.
Carrasco-Ruiz, Anayeli; Tiburcio, Jorge; Organic letters 17 (2015) 1858–1861; doi:10.1021/acs.orglett.5b00530

data_1520297
_publ_section_title
;
 Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a
 Rotaxane-like Complex.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1858
_journal_page_last               1861
_journal_paper_doi               10.1021/acs.orglett.5b00530
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H30 O14 S2, C28 H30 N4 O4, Br'
_chemical_formula_sum            'C52 H60 Br N4 O18 S2'
_chemical_formula_weight         1173.07
_chemical_name_common            'Pseudorotaxane of propionic acid'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
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_audit_creation_method           SHELXL-2013
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_cell_measurement_reflns_used    31551
_cell_measurement_temperature    173(2)
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_cell_volume                     6633.0(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
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_diffrn_reflns_laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_min       -34
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         3.777
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Yellow
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_exptl_crystal_description       Plate
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_refine_diff_density_max         1.129
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_refine_diff_density_rms         0.128
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.1888
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3998
_reflns_number_total             7269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00530_si_003.cif
_cod_data_source_block           jtk121
_cod_database_code               1520297
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2013-4
_shelx_res_checksum              88527
_shelx_hkl_checksum              21920