Design, crystal structures and magnetic properties of anionic salts containing fullerene C60 and indium(iii) bromide phthalocyanine radical anions.
Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13061–; doi:10.1039/c4dt01153h

data_7031548
_publ_section_title
;
 Design, crystal structures and magnetic properties of anionic salts
 containing fullerene C60 and indium(iii) bromide phthalocyanine radical
 anions.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13061
_journal_paper_doi               10.1039/c4dt01153h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C32 H16 N8 In Br, C60, 3(C16 H36 N), C6 H4 Cl2, Br'
_chemical_formula_sum            'C146 H128 Br2 Cl2 In N11'
_chemical_formula_weight         2382.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.8740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.5180(10)
_cell_length_c                   40.243(2)
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      17.17
_cell_measurement_theta_min      2.27
_cell_volume                     11472.2(11)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.309
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.309
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37908
_diffrn_reflns_point_group_measured_fraction_full 0.309
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_diffrn_reflns_theta_max         17.257
_diffrn_reflns_theta_min         1.268
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.90467
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
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_exptl_transmission_factor_min   0.621
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0809
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+89.5568P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26594
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           TBA_C60_InBrPc_C6H4Cl2_250K
_cod_depositor_comments
'Adding full bibliography for 7031547--7031549.cif.'
_cod_database_code               7031548
_shelx_estimated_absorpt_t_min   0.739
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_shelxl_version_number           2013-2
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