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_7106566
_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         'C64 H82 Ga2'
_chemical_formula_sum            'C64 H82 Ga2'
_chemical_formula_weight         990.74
_chemical_melting_point          281
_chemical_name_common            Ar'Ga(CH2CH2)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                 98.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9322(10)
_cell_length_b                   10.4139(8)
_cell_length_c                   39.129(3)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.76
_cell_volume                     5609.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       \w
_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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            61011
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.9953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                8879
_reflns_number_total             12863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc11676b.txt
_cod_data_source_block           zz51
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106566