Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)iron(II)
Wang, Hai-Rong; Li, Guo-Ting; Acta Crystallographica Section E 67 (2011) m1457–; doi:10.1107/S1600536811038918

data_2232054
_publ_contact_author             'Wang, Hai-Rong'
_publ_section_title
;
 Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)iron(II)
;
_journal_coeditor_code           SI2366
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1457
_journal_paper_doi               10.1107/S1600536811038918
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C9 H6 N3 O3 S)2 (H2 O)4]'
_chemical_formula_moiety         'C18 H20 Fe N6 O10 S2'
_chemical_formula_sum            'C18 H20 Fe N6 O10 S2'
_chemical_formula_weight         600.37
_chemical_name_systematic
;
 Tetraaquabis(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)
iron(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.365(3)
_cell_length_b                   10.709(2)
_cell_length_c                   7.5709(15)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9278
_cell_measurement_theta_min      2.3724
_cell_volume                     1164.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12366
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0327P)^2^+0.5694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2179
_reflns_number_total             2285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2366.cif
_cod_data_source_block           I
_cod_original_cell_volume        1164.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232054
_cod_database_fobs_code          2232054