New iron(III) nitrate hydrates: Fe(NO~3~)~3~·<i>x</i>H~2~O with <i>x</i> = 4, 5 and 6
Schmidt, Horst; Asztalos, Annifrid; Bok, Frank; Voigt, Wolfgang; Acta Crystallographica Section C 68 (2012) i29–i33; doi:10.1107/S0108270112015855

data_2018519
_publ_section_title
;
 New iron(III) nitrate hydrates: Fe(NO~3~)~3~&#x00B7;<i>x</i>H~2~O with
 <i>x</i> = 4, 5 and 6
;
_journal_coeditor_code           YP3012
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i29
_journal_page_last               i33
_journal_paper_doi               10.1107/S0108270112015855
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (H2 O1)6] (N O3)3'
_chemical_formula_moiety         'N3 O9 Fe, 6(H2 O)'
_chemical_formula_sum            'Fe H12 N3 O15'
_chemical_formula_weight         349.98
_chemical_melting_point          317.68
_chemical_name_common            'iron nitrate hexahydrate'
_chemical_name_systematic        'hexaaquairon(III) trinitrate'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7962(2)
_cell_length_b                   13.7962(2)
_cell_length_c                   13.7962(2)
_cell_measurement_reflns_used    692
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.8
_cell_volume                     2625.90(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0087
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9913
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         505
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+3.9345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                432
_reflns_number_total             505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3012.cif
_cod_data_source_block           I
_cod_database_code               2018519
_cod_database_fobs_code          2018519