Crystal structure of a three-coordinate lithium complex with monodentate phenyloxazoline and hexamethyldisilylamide ligands
Carneiro Neto, José Severiano; Iwaya, Eduardo Mariano; Santana, Francielli Sousa; Soares, Jaísa Fernandes; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024004237

data_2023132
_publ_section_title
;
 Crystal structure of a three-coordinate lithium complex with monodentate
 phenyloxazoline and hexamethyldisilylamide ligands
;
_journal_coeditor_code           EJ2003
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024004237
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Li (C6 H18 N Si2) (C11 H13 N O)2]'
_chemical_formula_moiety         'C28 H44 Li N3 O2 Si2'
_chemical_formula_structural     '[Li(N(Si(CH3)3)2)(NC7H5OC4H8)2]'
_chemical_formula_sum            'C28 H44 Li N3 O2 Si2'
_chemical_formula_weight         517.78
_chemical_name_systematic
Bis(4,4-dimethyl-2-phenyl-2-oxazoline-\k<i>N</i>)(hexamethyldisilylamido-\k<i>N</i>)lithium
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 116.243(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.612(2)
_cell_length_b                   12.7649(17)
_cell_length_c                   17.180(4)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.85
_cell_volume                     3070.8(9)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999, v. 4.6.4)
and Mercury (Macrae <i>et al.</i>,  2020, v. 2023.3.1)
;
_computing_publication_material
;
WINGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2008</i> (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44358
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.284
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0461P)^2^+1.6645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2888
_reflns_number_total             3522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        3070.9(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023132
_shelx_hkl_checksum              12964
_shelx_res_checksum              9287