Radically Enhanced Molecular Switches
Albert C. Fahrenbach; Zhixue Zhu; Dennis Cao; Wei-Guang Liu; Hao Li; Sanjeev K. Dey; Subhadeep Basu; Ali Trabolsi; Youssry Y. Botros; William A. Goddard; J. Fraser Stoddart; Journal of the American Chemical Society 134 (2012) 16275–16288; doi:10.1021/ja306044r

data_4118710
_publ_section_title
;
 Radically Enhanced Molecular Switches
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16275
_journal_page_last               16288
_journal_paper_doi               10.1021/ja306044r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'2(C44 H56 N8 O8), 2(C36 H32 N4), C6 H14 O, 8(F6 P), 9(C2 H3 N)'
_chemical_formula_sum            'C92 H108.5 F24 N16.5 O9 P4'
_chemical_formula_weight         2169.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.784(6)
_cell_angle_beta                 90.188(6)
_cell_angle_gamma                99.938(5)
_cell_formula_units_Z            4
_cell_length_a                   15.2916(13)
_cell_length_b                   26.090(2)
_cell_length_c                   26.927(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.27
_cell_measurement_theta_min      3.42
_cell_volume                     10265.7(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       needle
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2669
_refine_ls_number_reflns         20948
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.005
_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          0.2713
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                10743
_reflns_number_total             20948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja306044r_si_002.cif
_cod_data_source_block           C92H108.50F24N16.50O9P4
_cod_original_cell_volume        10265.5(15)
_cod_original_formula_sum        'C92 H108.50 F24 N16.50 O9 P4'
_cod_database_code               4118710