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_4331139
_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, 0.65(C H2 Cl2), 1.5(F6 P), 0.17(O), 1.05(C7 H8)'
_chemical_formula_sum            'C47.99 H45.68 Cl1.3 F9 Ga N10 O0.17 P1.5'
_chemical_formula_weight         1098.43
_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
_atom_sites_solution_primary     heavy
_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                90.00
_cell_angle_beta                 108.0987(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6021(3)
_cell_length_b                   24.6732(3)
_cell_length_c                   23.2482(4)
_cell_measurement_reflns_used    19744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.8838
_cell_measurement_theta_min      3.2993
_cell_volume                     9597.1(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_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
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
1 omega -115.00  -14.00   1.0000   40.9900
omega____ theta____ kappa____ phi______ frames
-      -40.7737  -37.0000  -30.0000 101

2 omega  -96.00   -5.00   1.0000   40.9900
omega____ theta____ kappa____ phi______ frames
-      -40.7737  125.0000  -90.0000 91

3 omega  -33.00   -7.00   1.0000   40.9900
omega____ theta____ kappa____ phi______ frames
-      -40.7737  125.0000 -180.0000 26

4 omega   44.00   72.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  -45.0000  -60.0000 28

5 omega  144.00  171.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  125.0000 -180.0000 27

6 omega   28.00   74.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  -45.0000   30.0000 46

7 omega   95.00  131.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  125.0000 -180.0000 36

8 omega  107.00  173.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  125.0000  150.0000 66

9 omega   32.00   66.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  -45.0000   60.0000 34

10 omega   41.00  167.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006   15.0000  -60.0000 126

11 omega  111.00  178.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006    0.0000    0.0000 67

12 omega -119.00   -7.00   1.0000   40.9900
omega____ theta____ kappa____ phi______ frames
-      -40.7737  -77.0000 -180.0000 112

13 omega -117.00  -14.00   1.0000   40.9900
omega____ theta____ kappa____ phi______ frames
-      -40.7737  -37.0000   60.0000 103

14 omega -119.00   -7.00   1.0000   40.9900
omega____ theta____ kappa____ phi______ frames
-      -40.7737  -77.0000  -90.0000 112

15 omega   26.00   51.00   1.0000  189.2500
omega____ theta____ kappa____ phi______ frames
-      101.2006  -45.0000 -180.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0540235
_diffrn_orient_matrix_UB_12      0.010067
_diffrn_orient_matrix_UB_13      0.0653312
_diffrn_orient_matrix_UB_21      0.0633777
_diffrn_orient_matrix_UB_22      0.0259556
_diffrn_orient_matrix_UB_23      -0.0244201
_diffrn_orient_matrix_UB_31      -0.0391744
_diffrn_orient_matrix_UB_32      0.0558938
_diffrn_orient_matrix_UB_33      -0.0003328
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53008
_diffrn_reflns_theta_full        71.02
_diffrn_reflns_theta_max         71.02
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       needle
_exptl_crystal_F_000             4492
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.0578
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         18009
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                11637
_reflns_number_total             18009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301437f_si_002_2.cif
_cod_data_source_block           2_2PF6
_cod_original_cell_volume        9597.2(3)
_cod_original_formula_sum        'C47.99 H45.68 Cl1.30 F9 Ga N10 O0.17 P1.50'
_cod_database_code               4331139