Dicarbollylamine Ligand as a Tunable Template for σ,σ- and π,σ-Bonding Modes: Syntheses, Structures, and Theoretical Studies of η5:η1-Coordinated Constrained-Geometry Group 13 Metal Complexes
Jong-Dae Lee; Sung-Kwan Kim; Tae-Jin Kim; Won-Sik Han; Young-Joo Lee; Dae-Hwan Yoo; Minserk Cheong; Jaejung Ko; Sang Ook Kang; Journal of the American Chemical Society 130 (2008) 9904–9917; doi:10.1021/ja802163q

data_4108113
_publ_contact_author_address
;
Department of Chemistry, Chosun University 375 Seosuk, Dong-gu, Gwangju
501-759, South Korea
Department of Chemistry, Korea University 208 Seochang, Chochiwon, Chungnam
339-700, South Korea
Samsung Total Petrochemicals Co., Catalyst and Process Development
Department of Chemistry and Reserch Institute For Basic Sciences
Kyung Hee University, Seoul 130-701, South Korea
;
_publ_contact_author_email       sangok@korea.ac.kr
_publ_contact_author_fax         82-41-867-5396
_publ_contact_author_phone       82-41-860-1334
_publ_section_title
;
 Dicarbollylamine Ligand as a Tunable Template for \s,\s- and
 \p,\s-Bonding Modes: Syntheses, Structures, and Theoretical Studies of
 \h5:\h1-Coordinated Constrained-Geometry Group 13 Metal Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9904
_journal_page_last               9917
_journal_paper_doi               10.1021/ja802163q
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C19 H31 B9 Ga N'
_chemical_formula_weight         440.46
_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
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.787(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8146(8)
_cell_length_b                   13.8235(10)
_cell_length_c                   13.9164(10)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.188
_cell_measurement_theta_min      2.287
_cell_volume                     2239.7(3)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16164
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.7702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3229
_reflns_number_total             5567
_reflns_threshold_expression     >2sigma(I)
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