Triethylammonium hexa-μ~2~-acetato-κ^12^<i>O</i>:<i>O</i>'-diacetato-κ^2^<i>O</i>-aqua-μ~3~-oxido-triferrate(III) toluene monosolvate
Burgoyne, Andrew R.; Meijboom, Reinout; Muller, Alfred; Omondi, Bernard O.; Acta Crystallographica Section E 67 (2011) m1092–m1093; doi:10.1107/S160053681102616X

data_2231187
_publ_section_title
;
 Triethylammonium
 hexa-\m~2~-acetato-\k^12^<i>O</i>:<i>O</i>'-diacetato-\k^2^<i>O</i>-aqua-\m~3~-oxido-triferrate(III)
 toluene monosolvate
;
_journal_coeditor_code           KP2323
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1092
_journal_page_last               m1093
_journal_paper_doi               10.1107/S160053681102616X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H16 N) [Fe3 (C2 H3 O2)8 O (H2 O)], C7 H8'
_chemical_formula_moiety         'C6 H16 N +, C16 H26 Fe3 O18 -, C7 H8'
_chemical_formula_sum            'C29 H50 Fe3 N O18'
_chemical_formula_weight         868.25
_chemical_name_systematic
;
Triethylammonium hexa-\m~2~-acetato-\k^12^<i>O</i>:<i>O</i>'-diacetato-
\k^2^<i>O</i>-aqua-\m~3~-oxido-triferrate(III) toluene monosolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 112.9040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4370(11)
_cell_length_b                   11.1060(5)
_cell_length_c                   16.5720(9)
_cell_measurement_reflns_used    10304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.0
_cell_volume                     3803.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KappaCCD APEX DUO 4K'
_diffrn_measurement_method       '\f and \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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10304
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.398
_refine_ls_abs_structure_details 'Flack (1983), <b>2220 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.341(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0492P)^2^+4.8845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6362
_reflns_number_total             7041
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2323.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2231187
_cod_database_fobs_code          2231187