Solvent water tapes in two hydrates of μ-oxo-bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)iron(III)]
Onawumi, O. O. E.; Faboya, O. O. P.; Odunola, O. A.; Prasad, T. K.; Rajasekharan, M. V.; Acta Crystallographica Section C 62 (2006) m480–m483; doi:10.1107/S0108270106034275

data_2015592
_publ_section_title
;Solvent water tapes in two hydrates of
 \m-oxo-bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)iron(III)]
;
_journal_coeditor_code           BG3017
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m480
_journal_page_last               m483
_journal_paper_doi               10.1107/S0108270106034275
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 O (S O4)2 (C10 H8 N2)4] , 11H2 O'
_chemical_formula_moiety         'C40 H32 Fe2 N8 O9 S2 , 11H2 O'
_chemical_formula_sum            'C40 H54 Fe2 N8 O20 S2'
_chemical_formula_weight         1142.73
_chemical_name_systematic
;\m-oxo-bis[bis(2,2'-bipyridine-\k^2^N,N')(sulfato-\kO)iron(III)]
 undecahydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7244(8)
_cell_length_b                   21.6461(13)
_cell_length_c                   16.1238(9)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.17
_cell_volume                     4789.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^+10.7762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4601
_reflns_number_total             5757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2015592
_cod_database_fobs_code          2015592