Diaquahexakis(μ~2~-fluoroacetato-κ^2^<i>O</i>:<i>O</i>')(fluoroacetato-κ<i>O</i>)-μ~3~-oxo-triiron(III) dihydrate
Rohde, Alexander; Urland, Werner; Acta Crystallographica Section E 62 (2006) m2103–m2105; doi:10.1107/S1600536806029898

data_2210207
_publ_section_title
;Diaquahexakis(\m~2~-fluoroacetato-\k^2^<i>O</i>:<i>O</i>')(fluoroacetato-\k<i>O</i>)-\m~3~-oxo-triiron(III)
 dihydrate
;
_journal_coeditor_code           EZ2017
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2103
_journal_page_last               m2105
_journal_paper_doi               10.1107/S1600536806029898
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe3 (C2 H2 F O2)7 O (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C14 H18 F7 Fe3 O17, 2H2 O'
_chemical_formula_sum            'C14 H22 F7 Fe3 O19'
_chemical_formula_weight         794.87
_chemical_name_systematic
;
Diaqua-hexakis(\m~2~-fluoroacetato-\k^2^O:O')(fluoroacetato-\kO)-\m~3~-oxo-
triiron(III) dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.329(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9617(15)
_cell_length_b                   10.6921(5)
_cell_length_c                   15.5496(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.3
_cell_volume                     2781.7(4)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38802
_diffrn_reflns_theta_full        26.1
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.032
_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^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                4281
_reflns_number_total             5450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210207
_cod_database_fobs_code          2210207