Crystal structures of self-assembled nanotubes from flexible macrocycles by weak interactions
Carrillo, Romen; López-Rodríguez, Matías; Martín, Víctor S.; Martín, Tomás; CrystEngComm 12 (2010) 3676–; doi:10.1039/c001261k

data_7212520
_publ_section_title
;
 Crystal structures of self-assembled nanotubes from flexible macrocycles
 by weak interactions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3676
_journal_paper_doi               10.1039/c001261k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C16 H24 O8'
_chemical_formula_weight         344.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 125.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.546(7)
_cell_length_b                   4.490(1)
_cell_length_c                   14.124(7)
_cell_measurement_temperature    293(2)
_cell_volume                     854.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1113
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.30(4)
_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   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^+0.0205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                1020
_reflns_number_total             1113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001261k.txt
_cod_data_source_block           Macrodiolide_3_(revised)
_cod_original_cell_volume        854.2(6)
_cod_database_code               7212520
_cod_duplicate_entry 7212517