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_2015593
_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] , 15H2 O'
_chemical_formula_moiety         'C40 H32 Fe2 N8 O9 S2 , 15H2 O'
_chemical_formula_sum            'C40 H62 Fe2 N8 O24 S2'
_chemical_formula_weight         1214.80
_chemical_name_systematic
;
\m-oxo-bis[bis(2,2'-bipyridine-\k^2^N,N')(sulfato-\kO)iron(III)]
pentadecahydrate
;
_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                 96.288(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8303(18)
_cell_length_b                   21.819(3)
_cell_length_c                   19.312(3)
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.68
_cell_volume                     5373.8(13)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2798
_reflns_number_total             5272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3017.cif
_cod_data_source_block           II
_cod_original_cell_volume        5373.6(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2015593
_cod_database_fobs_code          2015593