Ionic fullerene complex (DMI+)3·(C60˙−)·(I−)2 with 2H-hexagonal fullerene packing and 3-D DMI±I− network
Konarev, Dmitry V.; Khasanov, Salavat S.; Otsuka, Akihiro; Saito, Gunzi; Lyubovskaya, Rimma N.; CrystEngComm 11 (2009) 811–; doi:10.1039/b812803k

data_7200305
_publ_section_title
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 Ionic fullerene complex
 (DMI+)3&#x00B7;(C60&#x02D9;&#x2212;)&#x00B7;(I&#x2212;)2 with
 2H-hexagonal fullerene packing and 3-D DMI+-I&#x2212; network
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_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              811
_journal_paper_doi               10.1039/b812803k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '(C60-), 3(C5 H9 N2 +), 2(I-)'
_chemical_formula_sum            'C75 H27 I2 N6'
_chemical_formula_weight         1265.83
_chemical_name_systematic        ?
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.3617(2)
_cell_length_b                   13.3617(2)
_cell_length_c                   15.8651(5)
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.52
_cell_measurement_theta_min      2.57
_cell_volume                     2453.00(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'phi and omegs scans'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22635
_diffrn_reflns_theta_full        32.78
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.8140
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     7861
_refine_ls_restrained_S_all      0.590
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1408P)^2^+10.0121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                2566
_reflns_number_total             3005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812803k.txt
_cod_data_source_block           (C60-)(DMI+)3(I-)2_A
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7200305