Hexa-μ~2~-acetato-triaqua-μ~3~-oxido-triiron(III) nitrate acetic acid solvate
Yao, Sumei; Liu, Jianhua; Han, Qiuxia; Acta Crystallographica Section E 64 (2008) m989–; doi:10.1107/S1600536808019806

data_2219008
_publ_section_title
;
 Hexa-\m~2~-acetato-triaqua-\m~3~-oxido-triiron(III) nitrate acetic
 acid solvate
;
_journal_coeditor_code           HB2740
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m989
_journal_paper_doi               10.1107/S1600536808019806
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe3 (C2 H3 O2)6 O (H2 O)3] N O3 , C2 H4 O2'
_chemical_formula_moiety         'C14 H28 Fe3 N O21'
_chemical_formula_sum            'C14 H28 Fe3 N O21'
_chemical_formula_weight         713.92
_chemical_name_systematic
;Hexa-\m~2~-acetato-triaqua-\m~3~-oxido-triiron(III) nitrate acetic acid
 solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.851(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.835(3)
_cell_length_b                   14.755(4)
_cell_length_c                   15.250(4)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.21
_cell_volume                     2662.7(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14072
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0439
_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^)+(0.048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                3355
_reflns_number_total             4953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2740.cif
_cod_data_source_block           I
_cod_original_cell_volume        2662.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219008
_cod_database_fobs_code          2219008