Synthesis, Structure, Bridge-Terminal Exchange Kinetics, and Molecular Orbital Calculations of Pyrazolate-Bridged Digallium Complexes Containing Bridging Phenyl Groups
Chatu T. Sirimanne; John E. Knox; Mary Jane Heeg; H. Bernhard Schlegel; Charles H. Winter; Journal of the American Chemical Society 125 (2003) 11152–11153; doi:10.1021/ja036256x

data_4114156
_publ_section_title
;
 Synthesis, Structure, Bridge-Terminal Exchange Kinetics, and Molecular
 Orbital Calculations of Pyrazolate-Bridged Digallium Complexes Containing
 Bridging Phenyl Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11152
_journal_page_last               11153
_journal_paper_doi               10.1021/ja036256x
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C35 H32 Ga2 N2'
_chemical_formula_weight         620.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                91.530(2)
_cell_angle_beta                 95.381(2)
_cell_angle_gamma                111.921(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8324(7)
_cell_length_b                   11.2524(10)
_cell_length_c                   16.4861(15)
_cell_measurement_reflns_used    928
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.
_cell_measurement_theta_min      2.4
_cell_volume                     1509.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_method       'SMART CCD'
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10524
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.5314
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          1.313
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                5253
_reflns_number_total             6780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036256xsi20030725_025408.cif
_cod_data_source_block           lago(1)
_cod_database_code               4114156