Synthesis and Characterization of α-Diimine Complexes of Group 13 Metals and Their Catalytic Activity toward the Epoxidation of Alkenes.
Koellner, Connor A.; Piro, Nicholas A.; Kassel, W. Scott; Goldsmith, Christian R.; Graves, Christopher R.; Inorganic chemistry 54 (2015) 7139–7141; doi:10.1021/acs.inorgchem.5b01136

data_4343974
_publ_section_title
;
 Synthesis and Characterization of \a-Diimine Complexes of Group 13 Metals
 and Their Catalytic Activity toward the Epoxidation of Alkenes.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7139
_journal_page_last               7141
_journal_paper_doi               10.1021/acs.inorgchem.5b01136
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C32 H32 Cl6 Ga2 N4'
_chemical_formula_weight         824.75
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                93.2436(12)
_cell_angle_beta                 92.1777(12)
_cell_angle_gamma                101.1903(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9797(2)
_cell_length_b                   10.1045(2)
_cell_length_c                   17.4938(4)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.30
_cell_volume                     1725.60(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.028
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         11992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.6149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10513
_reflns_number_total             11992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01136_si_002.cif
_cod_data_source_block           grav037
_cod_depositor_comments
'Adding full bibliography for 4343974--4343976.cif.'
_cod_database_code               4343974
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.578
_shelxl_version_number           2014/6
_shelx_res_checksum              76233
_shelx_hkl_checksum              13444