Effect of the Cooling Rate on Dimerization of C60.- in Fullerene Salt (DMI+)2.(C60.-).{Cd(Et2NCS2)2I-}
Dmitri V. Konarev; Salavat S. Khasanov; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya; Inorganic Chemistry 51 (2012) 3420–3426; doi:10.1021/ic201732t

data_4328619
_publ_contact_author_address
;
Institute of Problems of Chemical Physics, RAS,
Chernogolovka, 142432, Russia
;
_publ_contact_author_email       konarev@icp.ac.ru
_publ_contact_author_name        'Konarev, Dmitri V.'
_publ_section_title
;
 Effect of the Cooling Rate on Dimerization of C60.- in Fullerene Salt
 (DMI+)2.(C60.-).{Cd(Et2NCS2)2I-}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3420
_journal_page_last               3426
_journal_paper_doi               10.1021/ic201732t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H20 N2 S4 Cd I, 2(C5 H9 N2), C60'
_chemical_formula_sum            'C80 H38 Cd I N6 S4'
_chemical_formula_weight         1450.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date
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'Sun Jun 19 21:39:47 2011'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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_cell_formula_units_Z            4
_cell_length_a                   16.1224(3)
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_cell_length_c                   21.3629(6)
_cell_measurement_reflns_used    51170
_cell_measurement_temperature    95.0(1)
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_cell_measurement_theta_min      2.9758
_cell_volume                     5552.9(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
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_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      95.0(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0190387000
_diffrn_orient_matrix_UB_12      0.0390143000
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0413
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_exptl_absorpt_coefficient_mu    1.160
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         18404
_refine_ls_number_restraints     1042
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+4.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                17525
_reflns_number_total             18404
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201732t_si_004.cif
_cod_data_source_block           CdDTC2I_2DMI_C60_95K_quenched
_cod_database_code               4328619
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_theta     31.23
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C300 H44 N24 S16 Cd4 I4 '