A Chemically-Driven Molecular Information Ratchet
Mónica Alvarez-Pérez; Stephen M. Goldup; David A. Leigh; Alexandra M. Z. Slawin; Journal of the American Chemical Society 130 (2008) 1836–1838; doi:10.1021/ja7102394

data_4107428
_publ_section_title
;
 A Chemically-Driven Molecular Information Ratchet
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1836
_journal_page_last               1838
_journal_paper_doi               10.1021/ja7102394
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C69 H70 N8 O12'
_chemical_formula_sum            'C69 H70 N8 O12'
_chemical_formula_weight         1203.33
_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                 90.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.467(8)
_cell_length_b                   19.302(9)
_cell_length_c                   20.928(9)
_cell_measurement_reflns_used    5695
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.2478
_cell_measurement_theta_min      2.1261
_cell_volume                     7056(6)
_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 0.991
_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  0.1522
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92996
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.34
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0068(8)
_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   1.610
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.609
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1633
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_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          0.4264
_refine_ls_wR_factor_ref         0.4514
_reflns_number_gt                8698
_reflns_number_total             12543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7102394-file001.cif
_cod_data_source_block           dled158
_cod_database_code               4107428