Tetraethylammonium tetrakis(1,1,1,5,5,5-hexafluoroacetylacetonato)terbate(III)
Van Deun, Rik; Van Der Voort, Pascal; Van Driessche, Isabel; Van Hecke, Kristof; Acta Crystallographica Section E 68 (2012) m111–m112; doi:10.1107/S1600536811055437

data_2233582
_publ_section_title
;
 Tetraethylammonium
 tetrakis(1,1,1,5,5,5-hexafluoroacetylacetonato)terbate(III)
;
_journal_coeditor_code           PK2378
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m111
_journal_page_last               m112
_journal_paper_doi               10.1107/S1600536811055437
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C8 H20 N) [Tb (C5 H F6 O2)4]'
_chemical_formula_moiety         'C8 H20 N +, C20 H4 F24 O8 Tb -'
_chemical_formula_sum            'C28 H24 F24 N O8 Tb'
_chemical_formula_weight         1117.41
_chemical_name_systematic
;
Tetraethylammonium tetrakis(1,1,1,5,5,5-hexafluoroacetylacetonato)terbate(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                 94.657(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7113(9)
_cell_length_b                   16.9355(13)
_cell_length_c                   18.3540(11)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4418
_cell_measurement_theta_min      2.3543
_cell_volume                     3938.1(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.35
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent SuperNova Dual Cu at zero Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14178
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4772
_reflns_number_total             6876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2378.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233582
_cod_database_fobs_code          2233582