Catalysis of Alkene Epoxidation by a Series of Gallium(III) Complexes with Neutral N-Donor Ligands
Wenchan Jiang; John D. Gorden; Christian R. Goldsmith; Inorganic Chemistry 52 (2013) 5814–5823; doi:10.1021/ic400570h

data_4334958
_publ_section_title
;
 Catalysis of Alkene Epoxidation by a Series of Gallium(III) Complexes
 with Neutral N-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5814
_journal_page_last               5823
_journal_paper_doi               10.1021/ic400570h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C20 H23 Cl Ga N5, Cl4 Ga, C2 H3 N, Cl'
_chemical_formula_sum            'C22 H26 Cl6 Ga2 N6'
_chemical_formula_weight         726.63
_chemical_name_common            'ga trix picin'
_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_method           'APEX2 v2012.4-3'
_cell_angle_alpha                88.9220(10)
_cell_angle_beta                 79.7160(10)
_cell_angle_gamma                69.0670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2381(7)
_cell_length_b                   12.0453(9)
_cell_length_c                   14.7889(11)
_cell_measurement_temperature    296.(2)
_cell_volume                     1510.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59468
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      2.321
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                7113
_reflns_number_total             8957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400570h_si_002_2.cif
_cod_data_source_block           '[Ga(trispicen)Cl](Cl)[GaCl4]'
_cod_database_code               4334958