Tetrakis(μ~3~-9-oxa-10-boraanthracen-10-olato)tetrakis[(diethyl ether)lithium]
Franz, Daniel; Lerner, Hans-Wolfram; Büttner, Dominik; Bolte, Michael; Acta Crystallographica Section E 67 (2011) m1525–; doi:10.1107/S1600536811041201

data_2232146
_publ_section_title
;
 Tetrakis(\m~3~-9-oxa-10-boraanthracen-10-olato)tetrakis[(diethyl
 ether)lithium]
;
_journal_coeditor_code           BG2423
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1525
_journal_paper_doi               10.1107/S1600536811041201
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li4 O4 (C12 H8 B O)4 (C4 H10 O)4]'
_chemical_formula_moiety         'C64 H72 B4 Li4 O12'
_chemical_formula_sum            'C64 H72 B4 Li4 O12'
_chemical_formula_weight         1104.22
_chemical_name_systematic
;
Tetrakis(\m~3~-9-oxa-10-boraanthracen-10-olato)tetrakis[(diethyl ether)lithium]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   21.4805(8)
_cell_length_b                   17.6053(10)
_cell_length_c                   17.5723(8)
_cell_measurement_reflns_used    31407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.6
_cell_volume                     6645.3(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \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  0.1144
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0773
_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^)+(0.1379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                4842
_reflns_number_total             6262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2423.cif
_cod_data_source_block           I
_cod_database_code               2232146
_cod_database_fobs_code          2232146