Novel infinite three-dimensional network of neutral fullerene molecules in (C~60~)~8~(twin-TDAS)~6~
Penicaud, Alain; Boubekeur, Kamal; Kotov, Alexander I.; Yagubskii, Eduard B.; Acta Crystallographica Section B 56 (2000) 497–500; doi:10.1107/S0108768199016560

data_2102071
_publ_section_title
;
 Novel infinite three-dimensional network of neutral fullerene
 molecules in (C~60~)~8~(twin-TDAS)~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              497
_journal_page_last               500
_journal_paper_doi               10.1107/S0108768199016560
_journal_volume                  56
_journal_year                    2000
_chemical_formula_structural     '(C60)4 (C4 N4 S6)3'
_chemical_formula_sum            'C252 N12 S18'
_chemical_formula_weight         3771.72
_chemical_name_common            (C60)4(twin-TDAS)3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.8492(10)
_cell_length_b                   18.8492(10)
_cell_length_c                   18.8492(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      1.45
_cell_volume                     6697.0(6)
_computing_cell_refinement       'SELECT (Stoe IPDS)'
_computing_data_collection       'EXPOSE (Stoe IPDS)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Rotation, \D\f=1.2\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0143
_diffrn_reflns_av_sigmaI/netI    .1138
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            12851
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .380
_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .871
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'ABSCOR (Stoe, IPDS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .23
_refine_diff_density_max         .456
_refine_diff_density_min         -.224
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .560
_refine_ls_goodness_of_fit_obs   .613
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .560
_refine_ls_restrained_S_obs      .613
_refine_ls_R_factor_all          .0637
_refine_ls_R_factor_obs          .0456
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1162
_refine_ls_wR_factor_obs         .1045
_reflns_number_observed          1243
_reflns_number_total             1764
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf0010.cif
_cod_data_source_block           tdasbt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-09-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C504 N24 S36'
_cod_original_formula_weight         7543.44
_cod_original_formula_structural     '(C60)8 (C4 N4 S6)6'
_cod_original_formula_moiety         'C504 N24 S36'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'I 23'
_cod_database_code               2102071
_cod_database_fobs_code          2102071