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_7106564
_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         'C66 H86 Ga2'
_chemical_formula_sum            'C66 H86 Ga2'
_chemical_formula_weight         1018.79
_chemical_melting_point          240
_chemical_name_common            Ar'Ga{CH2CH(CH3)}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                 97.0280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8470(13)
_cell_length_b                   19.606(2)
_cell_length_c                   13.780(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.16
_cell_volume                     2908.5(6)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25541
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0698P)^2^+3.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                5900
_reflns_number_total             6663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11676b.txt
_cod_data_source_block           cc19fmi
_cod_original_cell_volume        2908.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106564