From Self-Assembled Microspheres to Self-Templated Nanotubes: Morphologies and Properties of Sulfur-Bridged Fluoranthene-Based Organic Materials
Fang, Xiao-Liang; Deng, Shun-Liu; Wang, Jing; Wang, Xiao-Feng; Chen, Cheng; Li, Yue; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun; Chemistry of Materials 21 (2009) 5763–; doi:10.1021/cm901986k

data_4001060
_publ_section_title
;
 From Self-Assembled Microspheres to Self-Templated Nanotubes:
 Morphologies and Properties of Sulfur-Bridged Fluoranthene-Based Organic
 Materials
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5763
_journal_paper_doi               10.1021/cm901986k
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'C25 H9 Cl7 N6 S6'
_chemical_formula_weight         833.89
_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                84.027(4)
_cell_angle_beta                 63.974(7)
_cell_angle_gamma                66.052(6)
_cell_formula_units_Z            2
_cell_length_a                   11.8343(9)
_cell_length_b                   12.3360(5)
_cell_length_c                   12.7275(8)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4912
_cell_measurement_theta_min      3.2672
_cell_volume                     1519.7(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.544
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2928
_reflns_number_total             5226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm901986k_si_003.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        1519.70(16)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4001060