Reversible Addition of Alkynes to Gallium Complex of Chelating Diamide Ligand
Igor L. Fedushkin; Alexander S. Nikipelov; Konstantin A. Lyssenko; Journal of the American Chemical Society 132 (2010) 7874–7875; doi:10.1021/ja103467a

data_4102539
_publ_section_title
;
 Reversible Addition of Alkynes to Gallium Complex of Chelating Diamide
 Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7874
_journal_page_last               7875
_journal_paper_doi               10.1021/ja103467a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '(C88 H92 Ga2 N4), 1.075 (C4 H10 O2)'
_chemical_formula_sum            'C92.3 H102.75 Ga2 N4 O2.15'
_chemical_formula_weight         1441.98
_chemical_name_systematic
; 
 ? 
;
_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                 108.121(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3786(19)
_cell_length_b                   26.579(3)
_cell_length_c                   17.903(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     7859.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       '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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73068
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3055
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         20873
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+5.9307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                16235
_reflns_number_total             20873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja103467a_si_002.cif
_cod_data_source_block           phenylacethylene
_cod_original_cell_volume        7859.1(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C92.30 H102.75 Ga2 N4 O2.15'
_cod_database_code               4102539