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_1548071
_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
'12(C16 Al F36 O4), 4(C50 H40 In3 N10), 4(C6 H5 F), C6 H4, F'
_chemical_formula_sum            'C422 H184 Al12 F437 In12 N40 O48'
_chemical_formula_weight         16586.68
_chemical_name_common            '[In3(BIPY)5][Al(OC(CF3)3)4]3'
_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                89.470(2)
_cell_angle_beta                 87.358(2)
_cell_angle_gamma                81.522(2)
_cell_formula_units_Z            1
_cell_length_a                   16.2891(6)
_cell_length_b                   25.6709(9)
_cell_length_c                   33.2531(12)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.469
_cell_measurement_theta_min      4.710
_cell_volume                     13738.4(9)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2014.11-1'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXle-673
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            351052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.008
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             8057
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5878
_refine_ls_number_reflns         62800
_refine_ls_number_restraints     335118
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+91.1419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                42606
_reflns_number_total             62800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9288-s4.cif
_cod_data_source_block           P-1_a
_cod_database_code               1548071
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              55130
_shelx_hkl_checksum              48278