(IP)2GaIII Complexes Facilitate Net Two-Electron Redox Transformations (IP = α-Iminopyridine)
Chelsea D. Cates; Thomas W. Myers; Louise A. Berben; Inorganic Chemistry 51 (2012) 11891–11897; doi:10.1021/ic301792w

data_4330933
_publ_section_title
;
 (IP)2GaIII Complexes Facilitate Net Two-Electron Redox Transformations
 (IP = \a-Iminopyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11891
_journal_page_last               11897
_journal_paper_doi               10.1021/ic301792w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H46 Ga N4 O'
_chemical_formula_weight         620.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.169(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.420(3)
_cell_length_b                   9.7005(12)
_cell_length_c                   16.920(2)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.54
_cell_volume                     3232.2(7)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Duo'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       Block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                4243
_reflns_number_total             5549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301792w_si_002_1.cif
_cod_data_source_block           twm58
_cod_database_code               4330933