Aqua(sulfato-κ<i>O</i>)bis[2-(1,3-thiazol-4-yl-κ<i>N</i>)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]iron(II)
Wang, Ying; Zhuang, Chang-Fu; Acta Crystallographica Section E 67 (2011) m633–; doi:10.1107/S160053681101405X

data_2230082
_publ_section_title
;
 Aqua(sulfato-\k<i>O</i>)bis[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]iron(II)
;
_journal_coeditor_code           NC2220
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m633
_journal_paper_doi               10.1107/S160053681101405X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (S O4) (C10 H7 N3 S)2 (H2 O)]'
_chemical_formula_moiety         'C20 H16 Fe N6 O5 S3'
_chemical_formula_sum            'C20 H16 Fe N6 O5 S3'
_chemical_formula_weight         572.32
_chemical_name_systematic
;
Aqua(sulfato-\k<i>O</i>)bis[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-
benzimidazole-\k<i>N</i>^3^]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                 93.518(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7401(6)
_cell_length_b                   9.7095(3)
_cell_length_c                   18.4622(7)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.60
_cell_volume                     2279.47(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16163
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                4071
_reflns_number_total             5632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2220.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230082
_cod_database_fobs_code          2230082