Solution and Solid-State Structures of Lithiated Phenyloxazolines
Jantzi, Kevin L.; Guzei, Ilia A.; Reich, Hans J.; Organometallics 25 (2006) 5390–; doi:10.1021/om060551j

data_4074321
_publ_section_title
;
 Solution and Solid-State Structures of Lithiated Phenyloxazolines
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5390
_journal_paper_doi               10.1021/om060551j
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C38 H56 Li2 N2 O4'
_chemical_formula_weight         618.73
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.8360(10)
_cell_angle_beta                 90.4050(10)
_cell_angle_gamma                115.6920(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3874(8)
_cell_length_b                   12.8331(9)
_cell_length_c                   15.1799(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1863.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9675
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0764P)^2^+0.4952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                5747
_reflns_number_total             6564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060551jsi20060615_123945.cif
_cod_data_source_block           rei04
_cod_database_code               4074321