μ-Oxido-bis[bis(phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)iron(III)] octahydrate
Zhang, JingYa; Wang, Ling; Liu, Yanju; Acta Crystallographica Section E 67 (2011) m1568–m1569; doi:10.1107/S1600536811042723

data_2232363
_publ_section_title
;
 \m-Oxido-bis[bis(phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)iron(III)]
 octahydrate
;
_journal_coeditor_code           JJ2103
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1568
_journal_page_last               m1569
_journal_paper_doi               10.1107/S1600536811042723
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 O (S O4)2 (C12 H8 N2)4], 8H2 O'
_chemical_formula_moiety         'C48 H32 Fe2 N8 O9 S2, 8(H2 O)'
_chemical_formula_sum            'C48 H48 Fe2 N8 O17 S2'
_chemical_formula_weight         1184.76
_chemical_name_systematic
;
\m-Oxido-bis[bis(phenanthroline-\k^2^<i>N</i>,<i>N</i>')(sulfato-
\k<i>O</i>)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.289(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.589(15)
_cell_length_b                   14.181(10)
_cell_length_c                   16.500(12)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.19
_cell_volume                     5011(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11655
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0590P)^2^+4.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3506
_reflns_number_total             4398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2103.cif
_cod_data_source_block           I
_cod_original_cell_volume        5010(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232363
_cod_database_fobs_code          2232363