Tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]aluminium(III)‒tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]iron(III) (3/1)
Schultz, Madeleine; Roa, Elnor C.; Acta Crystallographica Section E 65 (2009) m981–; doi:10.1107/S160053680902858X

data_2222892
_publ_section_title
;Tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]aluminium(III)--tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]iron(III)
 (3/1)
;
_journal_coeditor_code           TK2491
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m981
_journal_paper_doi               10.1107/S160053680902858X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Al (C8 H4 F3 O2 S)3]3 [Fe (C8 H4 F3 O2 S)3]'
_chemical_formula_moiety
'C72 H36 Al3 F27 O18 S9, C24 H12 Fe1 F9 O6 S3'
_chemical_formula_sum            'C96 H48 Al3 F36 Fe O24 S12'
_chemical_formula_weight         2790.97
_chemical_name_systematic
;
Tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]aluminium(III)--
tris[4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dionato]iron(III) (3/1)
;
_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
_cell_angle_beta                 94.013(18)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.743(3)
_cell_length_b                   14.278(2)
_cell_length_c                   14.136(3)
_cell_measurement_reflns_used    1790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.9
_cell_volume                     2767.0(9)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WinGX-32 (Farrugia, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire3 (Gemini Ultra Mo)
detector
;
_diffrn_measurement_method       '\w scans'
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.146
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11706
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1397
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max_lt       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^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.159
_refine_ls_wR_factor_ref         0.185
_reflns_number_gt                2687
_reflns_number_total             6021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2491.cif
_cod_data_source_block           I
_cod_original_cell_volume        2767.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222892
_cod_database_fobs_code          2222892