Electronic Communication Across Diamagnetic Metal Bridges: A Homoleptic Gallium(III) Complex of a Redox-Active Diarylamido-Based Ligand and Its Oxidized Derivatives
Brendan J. Liddle; Sarath Wanniarachchi; Jeewantha S. Hewage; Sergey V. Lindeman; Brian Bennett; James R. Gardinier; Inorganic Chemistry 51 (2012) 12720–12728; doi:10.1021/ic301437f

data_4331138
_publ_contact_author_name
;
;
_publ_section_title
;
 Electronic Communication Across Diamagnetic Metal Bridges: A Homoleptic
 Gallium(III) Complex of a Redox-Active Diarylamido-Based Ligand and Its
 Oxidized Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12720
_journal_page_last               12728
_journal_paper_doi               10.1021/ic301437f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C40 H36 Ga N10, 1.58(C H2 Cl2), 0.34(Cl1), F6 P'
_chemical_formula_sum            'C41.75 H39.5 Cl3.5 F6 Ga N10 P'
_chemical_formula_weight         1020.10
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-06
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                73.149(2)
_cell_angle_beta                 85.8230(10)
_cell_angle_gamma                79.4170(10)
_cell_formula_units_Z            4
_cell_length_a                   12.9440(3)
_cell_length_b                   17.4584(4)
_cell_length_c                   20.9702(5)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      3
_cell_volume                     4457.28(19)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37225
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.6243
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prism
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         14703
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+10.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                13118
_reflns_number_total             14703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301437f_si_002_1.cif
_cod_data_source_block           1_PF6
_cod_original_cell_volume        4457.29(18)
_cod_original_formula_sum        'C41.75 H39.50 Cl3.50 F6 Ga N10 P'
_cod_database_code               4331138