Self-assembly of fullerene-rich nanostructures with a stannoxane core.
Hahn, Uwe; Gégout, Aline; Duhayon, Carine; Coppel, Yannick; Saquet, Alix; Nierengarten, Jean-François; Chemical communications (Cambridge, England)  (2007) 516–518; doi:10.1039/b614009b

data_7101679
_publ_section_title
;
 Self-assembly of fullerene-rich nanostructures with a stannoxane core.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              516
_journal_page_last               518
_journal_paper_doi               10.1039/b614009b
_journal_year                    2007
_chemical_formula_moiety         'C72 H96 O24 Sn6'
_chemical_formula_sum            'C72 H96 O24 Sn6'
_chemical_formula_weight         2057.68
_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
_audit_creation_date             06-09-21
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                70.400(5)
_cell_angle_beta                 70.773(5)
_cell_angle_gamma                72.287(5)
_cell_formula_units_Z            1
_cell_length_a                   10.485(5)
_cell_length_b                   14.553(5)
_cell_length_c                   14.702(5)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    180
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1947.6(13)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18172
_diffrn_reflns_theta_full        26.734
_diffrn_reflns_theta_max         29.059
_diffrn_reflns_theta_min         2.990
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       stick
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.93
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001950
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
6.43 -2.89 4.21
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0577
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0502
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7101
_reflns_number_total             10294
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b614009b.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7101679