Ammonium heptanitrosyltrithiotetraferrate monohydrate
Fallon, Gary D.; Martin, Lisandra L.; Wu, Bei; Acta Crystallographica Section E 60 (2004) i37–i39; doi:10.1107/S1600536804002338

data_2203303
_publ_section_title
;
 Ammonium heptanitrosyltrithiotetraferrate monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i37
_journal_page_last               i39
_journal_paper_doi               10.1107/S1600536804002338
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(N H4) [Fe4 S3 (N O)7], H2 O'
_chemical_formula_moiety         'Fe4 N7 O7 S3, H4 N1, H2 O1'
_chemical_formula_sum            'Fe4 H6 N8 O8 S3'
_chemical_formula_weight         565.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.1273(6)
_cell_angle_beta                 101.3320(7)
_cell_angle_gamma                101.0689(10)
_cell_formula_units_Z            2
_cell_length_a                   9.43730(10)
_cell_length_b                   9.93880(10)
_cell_length_c                   10.1736(2)
_cell_measurement_reflns_used    11004
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.8
_cell_volume                     788.17(2)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'CCD rotation images in \f and \w, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11004
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        ' < 0.1 '
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.054
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.3376P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2682
_reflns_number_total             2741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6018.cif
_cod_data_source_block           I
_cod_original_cell_volume        788.169(19)
_cod_database_code               2203303
_cod_database_fobs_code          2203303