Structures, Bonding, and Reaction Chemistry of the Neutral Organogallium(I) Compounds (GaAr)n (n= 1 or 2) (Ar = Terphenyl or Related Ligand): An Experimental Investigation of Ga-Ga Multiple Bonding
Ned J. Hardman; Robert J. Wright; Andrew D. Phillips; Philip P. Power; Journal of the American Chemical Society 125 (2003) 2667–2679; doi:10.1021/ja028579j

data_4113513
_publ_section_title
;
 Structures, Bonding, and Reaction Chemistry of the Neutral
 Organogallium(I) Compounds (GaAr)n (n= 1 or 2) (Ar = Terphenyl or Related
 Ligand): An Experimental Investigation of Ga-Ga Multiple Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2667
_journal_page_last               2679
_journal_paper_doi               10.1021/ja028579j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C42 H63 Li O'
_chemical_formula_weight         590.86
_chemical_name_common            Ar#Li(Et2O)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2139(7)
_cell_length_b                   16.7871(13)
_cell_length_c                   24.6129(19)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.4
_cell_volume                     3804.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51677
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time
;
 frames measured at beginning and end of data collection 
;
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+1.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                9847
_reflns_number_total             12072
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            ja028579jsi20021203_051445.cif
_cod_data_source_block           nh38
_cod_database_code               4113513