Hexakis(dimethyl sulfoxide-<i>O</i>)iron(III) Trinitrate
Tzou, J.-R.; Mullaney, M.; Norman, R. E.; Chang, S.-C.; Acta Crystallographica Section C 51 (1995) 2249–2252; doi:10.1107/S0108270195005695

data_2004090
_publ_section_title
;
 Hexakis(dimethyl sulfoxide-<i>O</i>)iron(III) Trinitrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2249
_journal_page_last               2252
_journal_paper_doi               10.1107/S0108270195005695
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H36 Fe N3 O15 S6'
_chemical_formula_weight         710.64
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.5180(10)
_cell_length_b                   11.5180(10)
_cell_length_c                   19.966(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      26.43
_cell_volume                     2293.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      21.0
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         32.4821
_diffrn_reflns_theta_min         4.57
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   \y-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1113.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.547
_refine_ls_extinction_coef       2.8E-7
_refine_ls_extinction_method     'Zachariasen type 2, Gaussian, isotropic'
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.0781
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_reflns_number_observed          1412
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_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1054.cif
_cod_data_source_block           TZOU28
_cod_original_cell_volume        2293.8(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C12 H36 Fe1 N3 O15 S6'
_cod_database_code               2004090