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_1548073
_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
'(In2 N6 C36 H24),(Al O4 C16 F36)2,(C6 H5 F)3'
_chemical_formula_sum            'C86 H39 Al2 F75 In2 N6 O8'
_chemical_formula_weight         2992.83
_chemical_name_systematic        '[In4(PHEN)6][Al(OC(CF3)3)4]4'
_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
_cell_angle_alpha                90
_cell_angle_beta                 117.3030(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2872(5)
_cell_length_b                   28.7711(7)
_cell_length_c                   19.7149(6)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.442
_cell_measurement_theta_min      2.325
_cell_volume                     10225.3(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXle-732
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.732
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.732
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            109764
_diffrn_reflns_point_group_measured_fraction_full 0.732
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.645
_diffrn_reflns_theta_min         1.130
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
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_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2285
_refine_ls_number_reflns         13548
_refine_ls_number_restraints     63817
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+33.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2524
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9057
_reflns_number_total             13548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9288-s6.cif
_cod_data_source_block           P21-c_a_FINAL
_cod_database_code               1548073
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2014/6
_shelx_res_checksum              54576
_shelx_hkl_checksum              25794