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_1548074
_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
'(Ag In N4 C30 H21 F), (Al O4 C16 F36)2, (C6 H5 F)3'
_chemical_formula_sum            'C80 H36 Ag Al2 F76 In N4 O8'
_chemical_formula_weight         2901.78
_chemical_name_systematic        '[In(Phen)2Ag(C6H5F)][Al(OC(CF3)3)4]2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.519(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4785(8)
_cell_length_b                   23.7211(12)
_cell_length_c                   25.2293(13)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.735
_cell_measurement_theta_min      4.427
_cell_volume                     9777.0(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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.771
_diffrn_measured_fraction_theta_max 0.997
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.771
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75310
_diffrn_reflns_point_group_measured_fraction_full 0.771
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.058
_diffrn_reflns_theta_min         1.183
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.656
_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            colorless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5656
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1696
_refine_ls_number_reflns         13657
_refine_ls_number_restraints     13320
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+20.6509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10508
_reflns_number_total             13657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms9288-s7.cif
_cod_data_source_block           P21n_a
_cod_database_code               1548074
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2014/6
_shelx_res_checksum              54025
_shelx_hkl_checksum              84939