Ionic multi-component complexes containing TDAE?+ and C60?? radical ions and neutral D1 molecules: D1?TDAE?C60
Konarev, Dmitri V.; Neretin, Ivan S.; Saito, Gunzi; Slovokhotov, Yury L.; Otsuka, Akihiro; Lyubovskaya, Rimma N.; Dalton Transactions  (2003) 3886–; doi:10.1039/b306074h

data_7013269
_publ_section_title
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 Ionic multi-component complexes containing TDAE?+ and C60?? radical
 ions and neutral D1 molecules: D1?TDAE?C60
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              3886
_journal_paper_doi               10.1039/b306074h
_journal_year                    2003
_chemical_formula_moiety         'C60, 2(C34 H32 N2), C10 H24 N4'
_chemical_formula_sum            'C138 H88 N8'
_chemical_formula_weight         1858.16
_chemical_name_common            C60*2TBPD*TDAE
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   13.627(2)
_cell_length_b                   13.627(2)
_cell_length_c                   24.662(5)
_cell_measurement_temperature    110(1)
_cell_volume                     4579.6(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       '\w scan'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13250
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.928022
_exptl_absorpt_correction_T_min  0.620190
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.248
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.238
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_obs          0.1002
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3300
_refine_ls_wR_factor_obs         0.2839
_reflns_number_observed          1150
_reflns_number_total             2094
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b306074h.txt
_cod_data_source_block           tbpd
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2256P)^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^)+(0.2256P)^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 
;
_cod_original_cell_volume        4579.3(13)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7013269