μ~2~-Acetone-diacetone[μ~3~-tris(trifluoromethyl)methanolato]bis[μ~2~-tris(trifluoromethyl)methanolato]trilithium
Vitze, Hannes; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 66 (2010) m1527–; doi:10.1107/S1600536810044685

data_2228341
_publ_section_title
;
 \m~2~-Acetone-diacetone[\m~3~-tris(trifluoromethyl)methanolato]bis[\m~2~-tris(trifluoromethyl)methanolato]trilithium
;
_journal_coeditor_code           HB5716
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1527
_journal_paper_doi               10.1107/S1600536810044685
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Li3 (C4 F9 O)3 (C3 H6 O)3]'
_chemical_formula_moiety         'C21 H18 F27 Li3 O6'
_chemical_formula_sum            'C21 H18 F27 Li3 O6'
_chemical_formula_weight         900.17
_chemical_name_systematic
;
\m~2~-Acetone-diacetone[\m~3~-tris(trifluoromethyl)methanolato]bis[\m~2~-
tris(trifluoromethyl)methanolato]trilithium
;
_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                 102.246(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6939(17)
_cell_length_b                   11.5940(10)
_cell_length_c                   15.2211(13)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.5
_cell_volume                     3568.8(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)'
_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 0.981
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0995
_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^)+(0.1624P)^2^+1.3913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.3129
_reflns_number_gt                3143
_reflns_number_total             6696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5716.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228341
_cod_database_fobs_code          2228341