(μ-1,2-Dimethoxyethane-κ^2^<i>O</i>:<i>O</i>')bis[(1,2-dimethoxyethane-κ^2^<i>O</i>,<i>O</i>')tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato-κ^2^<i>O</i>,<i>O</i>')cerium(III)]
Fatila, Elisabeth M.; Jennings, Michael C.; Lough, Alan; Preuss, Kathryn E.; Acta Crystallographica Section C 68 (2012) m100–m103; doi:10.1107/S0108270112010402

data_2018454
_publ_section_title
;
 (\m-1,2-Dimethoxyethane-\k^2^<i>O</i>:<i>O</i>')bis[(1,2-dimethoxyethane-\k^2^<i>O</i>,<i>O</i>')tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato-\k^2^<i>O</i>,<i>O</i>')cerium(III)]
;
_journal_coeditor_code           FG3244
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m100
_journal_page_last               m103
_journal_paper_doi               10.1107/S0108270112010402
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ce2 (C5 H F6 O2)6 (C4 H10 O2)3]'
_chemical_formula_moiety         'C42 H36 Ce2 F36 O18'
_chemical_formula_sum            'C42 H36 Ce2 F36 O18'
_chemical_formula_weight         1792.95
_chemical_name_systematic
;
(\m-1,2-Dimethoxyethane-\k^2^<i>O</i>:<i>O</i>')bis[(1,2-dimethoxyethane-
\k^2^<i>O</i>,<i>O</i>')tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato-
\k^2^<i>O</i>,<i>O</i>')cerium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1135(18)
_cell_length_b                   13.818(3)
_cell_length_c                   24.971(5)
_cell_measurement_reflns_used    46711
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     3131.9(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32118
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0077P)^2^+5.4228P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                5262
_reflns_number_total             6407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3244.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018454
_cod_database_fobs_code          2018454