Cationic cluster formation versus disproportionation of low-valent indium and gallium complexes of 2,2'-bipyridine
Martin R. Lichtenthaler; Florian Stahl; Daniel Kratzert; Lorenz Heidinger; Erik Schleicher; Julian Hamann; Daniel Himmel; Stefan Weber; Ingo Krossing; Nature Communications 6 (2015) 8288–; doi:10.1038/ncomms9288

data_1548072
_publ_section_title
;
 Cationic cluster formation versus disproportionation of low-valent indium
 and gallium complexes of 2,2'-bipyridine
;
_journal_name_full               'Nature Communications'
_journal_page_first              8288
_journal_paper_doi               10.1038/ncomms9288
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         '4(C16 Al F36 O4), C60 H48 In4 N12'
_chemical_formula_sum            'C124 H48 Al4 F144 In4 N12 O16'
_chemical_formula_weight         5264.94
_chemical_name_systematic        '[In4(BIPY)6][Al(OC(CF3)3)4]4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                106.127(4)
_cell_angle_beta                 101.609(4)
_cell_angle_gamma                118.938(3)
_cell_formula_units_Z            8
_cell_length_a                   34.744(5)
_cell_length_b                   34.792(5)
_cell_length_c                   37.210(5)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.395
_cell_measurement_theta_min      4.549
_cell_volume                     34671(9)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2014.7-1'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXle-673
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX2 QUAZAR'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            566584
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.504
_diffrn_reflns_theta_max         24.504
_diffrn_reflns_theta_min         0.944
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             20384
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         2.638
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11257
_refine_ls_number_reflns         111628
_refine_ls_number_restraints     927436
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                65361
_reflns_number_total             111628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9288-s5.cif
_cod_data_source_block           p-1_neu
_cod_original_cell_volume        34671(8)
_cod_database_code               1548072
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.928