A dimethylgallium boryl complex and its methyllithium addition compound.
Dettenrieder, Nicole; Schädle, Christoph; Maichle-Mössmer, Cäcilia; Sirsch, Peter; Anwander, Reiner; Journal of the American Chemical Society 136 (2014) 886–889; doi:10.1021/ja4117318

data_4120524
_publ_section_title
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 A dimethylgallium boryl complex and its methyllithium addition compound.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              886
_journal_page_last               889
_journal_paper_doi               10.1021/ja4117318
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C134 H198 B4 Ga4 Li4 N8'
_chemical_formula_weight         2270.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 116.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.5718(10)
_cell_length_b                   18.8267(11)
_cell_length_c                   20.2279(10)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.47
_cell_volume                     6655.0(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56680
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         5.145
_diffrn_source                   'Imus fine focus'
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       column
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         14552
_refine_ls_number_restraints     727
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9531
_reflns_number_total             14552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja4117318_si_004.cif
_cod_data_source_block           mo_nd402b_0m
_cod_database_code               4120524
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-3
_shelx_res_checksum              85641
_shelx_hkl_checksum              90246