Structure of bis(dipicolinato)ferrate(III) dihydrate
Cousson, A.; Nectoux, F.; Rizkalla, E. N.; Acta Crystallographica Section C 48 (1992) 1354–1357; doi:10.1107/S0108270192002877

data_2000800
_publ_section_title
;
 Structure of bis(dipicolinato)ferrate(III) dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1354
_journal_page_last               1357
_journal_paper_doi               10.1107/S0108270192002877
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H7 Fe1 N2 O8,2(H2 O1)'
_chemical_formula_sum            'C14 H11 Fe N2 O10'
_chemical_formula_weight         423.093
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.860(8)
_cell_length_b                   11.007(2)
_cell_length_c                   16.316(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      17.5
_cell_volume                     1591.2(15)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2218
_diffrn_reflns_theta_max         28.00
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.05
_exptl_absorpt_correction_T_max  1.293
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       52(4)
_refine_ls_extinction_method     'according to Larson (1969)'
_refine_ls_goodness_of_fit_obs   2.15
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1566
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.746
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1566
_reflns_number_total             2218
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1001.cif
_cod_data_source_block           du1001a
_cod_original_cell_volume        1591.0(10)
_cod_original_formula_sum        'C14 H11 Fe1 N2 O10'
_cod_database_code               2000800