Engineering switchable rotors in molecular crystals with open porosity.
Comotti, Angiolina; Bracco, Silvia; Yamamoto, Atsushi; Beretta, Mario; Hirukawa, Tomofumi; Tohnai, Norimitsu; Miyata, Mikiji; Sozzani, Piero; Journal of the American Chemical Society 136 (2014) 618–621; doi:10.1021/ja411233p

data_4120453
_publ_section_title
;
 Engineering switchable rotors in molecular crystals with open porosity.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              618
_journal_page_last               621
_journal_paper_doi               10.1021/ja411233p
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C38 H20 N2 O8 S2 '
_chemical_formula_sum            'C38 H20 N2 O8 S2'
_chemical_formula_weight         696.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.5220
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.6810
_cell_length_b                   43.2390
_cell_length_c                   14.9040
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      60.9
_cell_measurement_theta_min      3.1
_cell_volume                     3660.878
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      213.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.206
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23955
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6578
_refine_ls_R_factor_gt           0.1374
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3206
_reflns_number_gt                1871
_reflns_number_total             6578
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja411233p_si_003.cif
_cod_data_source_block           BSPEB_namA_inclusion_Dioxane
_cod_original_cell_volume        3660.8779
_cod_original_formula_sum        'C38 H20 N2 O8 S2 '
_cod_database_code               4120453