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_4328617
_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 Cd1 I1-, 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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Sun Jun 19 11:09:52 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.2447(4)
_cell_length_b                   16.2447(4)
_cell_length_c                   21.5187(9)
_cell_measurement_reflns_used    34953
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      31.4290
_cell_measurement_theta_min      2.9534
_cell_volume                     5678.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (A. Altomare et al, 1993)'
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0220358000
_diffrn_orient_matrix_UB_12      -0.0246624000
_diffrn_orient_matrix_UB_13      0.0215494000
_diffrn_orient_matrix_UB_21      -0.0296402000
_diffrn_orient_matrix_UB_22      0.0091257000
_diffrn_orient_matrix_UB_23      0.0231625000
_diffrn_orient_matrix_UB_31      -0.0233297000
_diffrn_orient_matrix_UB_32      -0.0348547000
_diffrn_orient_matrix_UB_33      -0.0091980000
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94913
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.697
_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         0.840
_refine_diff_density_min         -0.358
_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   -0.038(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         18683
_refine_ls_number_restraints     8885
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+2.6686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                13607
_reflns_number_total             18683
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201732t_si_002.cif
_cod_data_source_block           CdDTC2I_2DMI_C60_250K
_cod_database_code               4328617