Solvent mediated self-assembly of organic nanostructures
Maerz, Andrew K.; Fowler, Drew A.; Mossine, Andrew V.; Mistry, Miten; Kumari, Harshita; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.; New Journal of Chemistry 35 (2011) 784–; doi:10.1039/c1nj00005e

data_7052630
_publ_section_title
;
 Solvent mediated self-assembly of organic nanostructures
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              784
_journal_paper_doi               10.1039/c1nj00005e
_journal_volume                  35
_journal_year                    2011
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_chemical_name_systematic
;
?
;
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.531(7)
_cell_length_b                   10.5545(18)
_cell_length_c                   23.913(4)
_cell_measurement_temperature    173(2)
_cell_volume                     9261(3)
_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 0.995
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48210
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9563
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3641
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0879
_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^)+(0.1820P)^2^+13.5295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
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_reflns_number_gt                5027
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj00005e.txt
_cod_data_source_block           andyciso
_cod_original_formula_sum        'C47 H58 O14.40'
_cod_database_code               7052630