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_7031549
_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, 2(C8 H20 N), C6 H4 Cl2, C6H14'
_chemical_formula_sum            'C120 H74 Br Cl2 In N10'
_chemical_formula_weight         1921.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.282(1)
_cell_angle_gamma                90
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_cell_length_b                   16.9276(4)
_cell_length_c                   24.9563(5)
_cell_measurement_reflns_used    7568
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.36
_cell_volume                     8521.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54020
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.504
_diffrn_source                   'sealed tube'
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_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     3038
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_refine_ls_R_factor_all          0.2522
_refine_ls_R_factor_gt           0.1349
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3716
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_reflns_number_gt                7971
_reflns_number_total             17342
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2TEA_C60_InBrPc_C6H4Cl2_C6H14_90_K
_cod_depositor_comments
'Adding full bibliography for 7031547--7031549.cif.'
_cod_database_code               7031549
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.858
_shelxl_version_number           2013-2
_shelx_res_checksum              66492