Structural Diversity in Solvated Lithium Aryloxides. Syntheses, Characterization, and Structures of [Li(OAr)(THF)x]n and [Li(OAr)(py)x]2 Complexes Where OAr = OC6H5, OC6H4(2-Me), OC6H3(2,6-(Me))2, OC6H4(2-Pri), OC6H3(2,6-(Pri))2, OC6H4(2-But), OC6H3(2,6-(But))2
Timothy J. Boyle; Dawn M. Pedrotty; Todd M. Alam; Sara C. Vick; Mark A. Rodriguez; Inorganic Chemistry 39 (2000) 5133–5146; doi:10.1021/ic000432a

data_4321504
_publ_section_title
;
 Structural Diversity in Solvated Lithium Aryloxides. Syntheses,
 Characterization, and Structures of [Li(OAr)(THF)x]n and [Li(OAr)(py)x]2
 Complexes Where OAr = OC6H5, OC6H4(2-Me), OC6H3(2,6-(Me))2, OC6H4(2-Pri),
 OC6H3(2,6-(Pri))2, OC6H4(2-But), OC6H3(2,6-(But))2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5133
_journal_page_last               5146
_journal_paper_doi               10.1021/ic000432a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C52 H76 Li4 O8'
_chemical_formula_weight         856.89
_chemical_name_common            '[Li(OIP)(THF)]4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.012(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9466(18)
_cell_length_b                   15.119(2)
_cell_length_c                   27.015(4)
_cell_measurement_reflns_used    12261
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.55
_cell_volume                     5190.5(13)
_computing_cell_refinement       'SMART V5.054'
_computing_data_collection       'SMART V5.054 '
_computing_data_reduction        'SAINTPLUS V6.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker AXS'
_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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33430
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.646
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1558P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                4996
_reflns_number_total             12261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000432a_4.cif
_cod_data_source_block           dmp004m
_cod_original_cell_volume        5190.3(12)
_cod_database_code               4321504