Univalent Gallium Salts of Weakly Coordinating Anions: Effective Initiators/Catalysts for the Synthesis of Highly Reactive Polyisobutylene
Lichtenthaler, Martin R.; Higelin, Alexander; Kraft, Anne; Hughes, Sarah; Steffani, Alberto; Plattner, Dietmar A.; Slattery, John M.; Krossing, Ingo; Organometallics 32 (2013) 6725–; doi:10.1021/om4005516

data_4081798
_publ_section_title
;
 Univalent Gallium Salts of Weakly Coordinating Anions: Effective
 Initiators/Catalysts for the Synthesis of Highly Reactive Polyisobutylene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6725
_journal_paper_doi               10.1021/om4005516
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '(Ga1 C12 H10 F2), (Al1 O4 C16 F36)'
_chemical_formula_sum            'C28 H10 Al F38 Ga O4'
_chemical_formula_weight         1228.64
_chemical_name_common            '[Ga(PhF)2][Al(OC(CF3)3)4]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.813(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2819(8)
_cell_length_b                   18.6759(10)
_cell_length_c                   14.4622(8)
_cell_measurement_reflns_used    9298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8141
_cell_measurement_theta_min      2.2943
_cell_volume                     3857.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62017
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0791 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
Additional spherical absorption correction applied with mu*r =  0.2000
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+63.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                6239
_reflns_number_total             6779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4005516_si_002.cif
_cod_data_source_block           MAL8_1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4081798