(Diethyl ether){1-[2-(1-methyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)-1,1-diphenylethyl]-(1,2,3,3a,7a-η)-indenyl}lithium(I)
Sun, Guofeng; Tian, Chong; Nie, Wanli; Borzov, Maxim V.; Acta Crystallographica Section E 65 (2009) m478–; doi:10.1107/S1600536809011556

data_2221642
_publ_section_title
;(Diethyl
 ether){1-[2-(1-methyl-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)-1,1-diphenylethyl]-(1,2,3,3a,7a-\h)-indenyl}lithium(I)
;
_journal_coeditor_code           DN2437
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m478
_journal_paper_doi               10.1107/S1600536809011556
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Li (C27 H23 N2) (C4 H10 O)]'
_chemical_formula_moiety         'C31 H33 Li N2 O'
_chemical_formula_sum            'C31 H33 Li N2 O'
_chemical_formula_weight         456.53
_chemical_name_systematic
;
(Diethyl ether){1-[2-(1-methyl-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)-1,1-
diphenylethyl]-(1,2,3,3a,7a-\h)-indenyl}lithium(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.620(2)
_cell_length_b                   12.8763(13)
_cell_length_c                   20.698(2)
_cell_measurement_reflns_used    4629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.958
_cell_measurement_theta_min      2.23
_cell_volume                     5229.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2357
_reflns_number_total             4595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2437.cif
_cod_data_source_block           I
_cod_database_code               2221642
_cod_database_fobs_code          2221642