Hexaaquairon(II) dipicrate dihydrate
Kazumasa Honda; Hiroshi Yamawaki; Makoto Matsukawa; Midori Goto; Takehiro Matsunaga; Katsutoshi Aoki; Masatake Yoshida; Shuzo Fujiwara; Acta Crystallographica Section C 59 (2003) m319–m321; doi:10.1107/S0108270103013301

data_2013493
_publ_section_title
;
 Hexaaquairon(II) dipicrate dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m319
_journal_page_last               m321
_journal_paper_doi               10.1107/S0108270103013301
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (H2 O)6] (C6 H2 N3 O7)2, 2H2 O'
_chemical_formula_moiety         'H12 Fe O6 2+, 2(C6 H2 N3 O7 1-), 2(H2 O)'
_chemical_formula_structural     '(Fe (H2 O)6) (C6 H2 N3 O7)2 (H2 O)2'
_chemical_formula_sum            'C12 H20 Fe N6 O22'
_chemical_formula_weight         656.16
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.248(2)
_cell_length_b                   7.1136(7)
_cell_length_c                   13.1993(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      23.01
_cell_volume                     2370.6(3)
_computing_cell_refinement
'CAD4 diffractometer control (Enraf-Nonius, 1989)'
_computing_data_collection
'CAD4 diffractometer control (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4140
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.098
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      1.8390(10)
_exptl_crystal_density_method    'CH~2~Br~2~-CH~2~Cl~2~ floatation'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.0216(7)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2722
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                1899
_reflns_number_total             2722
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ob1127.cif
_cod_data_source_block           I
_cod_original_cell_volume        2370.7(3)
_cod_original_sg_symbol_Hall     -p_2ab_2ac
_cod_database_code               2013493
_cod_database_fobs_code          2013493