Activation of olefins with low-valent gallium compounds under ambient conditions
Christine A. Caputo; Zhongliang Zhu; Zachary D. Brown; James C. Fettinger; Philip P. Power; 'Philip Power; Chem.Commun. 47 (2011) 7506–; doi:10.1039/c1cc11676b

data_7106565
_publ_section_title
;
 Activation of olefins with low-valent gallium compounds under ambient
 conditions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7506
_journal_paper_doi               10.1039/c1cc11676b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C76 H90 Ga2'
_chemical_formula_sum            'C76 H90 Ga2'
_chemical_formula_weight         1142.92
_chemical_melting_point          219
_chemical_name_common            Ar'Ga{CH2CH(Ph)}2GaAr'
_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                 94.241(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.216(7)
_cell_length_b                   11.335(7)
_cell_length_c                   24.561(15)
_cell_measurement_reflns_used    7213
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      67.60
_cell_measurement_theta_min      3.62
_cell_volume                     3114(3)
_computing_cell_refinement       'SAINT (7.60A) (Bruker, 2008)'
_computing_data_collection       'Apex2 (1.0.27) (Bruker, 2004)'
_computing_data_reduction        'SAINT (7.60A) (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10665
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         10.08
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       Rods
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.7165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4756
_reflns_number_total             5240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc11676b.txt
_cod_data_source_block           CC23
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106565