μ-Oxo-κ^2^<i>O</i>:<i>O</i>-bis[bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)iron(III)] octahydrate
Odoko, Mamiko; Okabe, Nobuo; Acta Crystallographica Section E 61 (2005) m587–m589; doi:10.1107/S1600536805005660

data_2205269
_publ_section_title
;\m-Oxo-\k^2^<i>O</i>:<i>O</i>-bis[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)iron(III)]
 octahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m587
_journal_page_last               m589
_journal_paper_doi               10.1107/S1600536805005660
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe2 O (S O4)2 (C12 H8 N2)4], 8H2 O'
_chemical_formula_moiety         'C48 H32 Fe2 N8 O9 S2, 8H2 O'
_chemical_formula_sum            'C48 H48 Fe2 N8 O17 S2'
_chemical_formula_weight         1184.78
_chemical_name_systematic
;
\m-Oxo-\k^2^O:O-bis[bis(1,10-phenanthroline-\k^2^N,N')(sulfato-\kO)iron(III)]
octahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.645(8)
_cell_length_b                   14.150(10)
_cell_length_c                   16.480(10)
_cell_measurement_reflns_used    19250
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.08
_cell_volume                     5004(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and CrystalStructure'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24059
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5746
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                4674
_reflns_number_total             5762
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb6149.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205269