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_1548069
_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
'(Ga N6 C30 H24),(Al O4 C16 F36)2, (C6 H3 F2)'
_chemical_formula_sum            'C68 H27 Al2 F73.75 Ga N6 O8'
_chemical_formula_weight         2580.88
_chemical_name_common            '[Ga(Bipy)3][Al(OC(CF3)3)4]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 112.931(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1999(16)
_cell_length_b                   15.4651(16)
_cell_length_c                   24.792(2)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      44.377
_cell_measurement_theta_min      5.268
_cell_volume                     8898.4(14)
_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-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            99261
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_min         1.582
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5047
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     10335
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0752
_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^)+(0.0839P)^2^+69.5485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5787
_reflns_number_total             7923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9288-s2.cif
_cod_data_source_block           C2c_a
_cod_original_cell_volume        8898.3(14)
_cod_database_code               1548069
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              77286
_shelx_hkl_checksum              67002