Poly[[diaquabis(μ~2~-4,4'-bipyridyl)iron(II)] bis{2-[(3-carboxypyridin-2-yl)disulfanyl]nicotinate}]
Shan, Jie-Jie; Chai, Sheng-Yuan; Feng, Yun-Long; Acta Crystallographica Section E 68 (2012) m28–; doi:10.1107/S1600536811052287

data_2233279
_publ_section_title
;
 Poly[[diaquabis(\m~2~-4,4'-bipyridyl)iron(II)]
 bis{2-[(3-carboxypyridin-2-yl)disulfanyl]nicotinate}]
;
_journal_coeditor_code           RK2316
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m28
_journal_paper_doi               10.1107/S1600536811052287
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Fe (C10 H8 N2)2 (H2 O)2] (C12 H7 N2 O4 S2)2'
_chemical_formula_moiety         'C20 H20 Fe N4 O2 2+, 2(C12 H7 N2 O4 S2 -)'
_chemical_formula_sum            'C44 H34 Fe N8 O10 S4'
_chemical_formula_weight         1018.92
_chemical_name_systematic
;
Poly[[diaquabis(\m~2~-4,4'-bipyridyl)iron(II)]
bis{2-[(3-carboxypyridin-2-yl)disulfanyl]nicotinate}]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 102.4030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5161(2)
_cell_length_b                   11.6531(2)
_cell_length_c                   16.3216(3)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.81
_cell_volume                     2139.21(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2006)'
_computing_molecular_graphics    '<i>DIAMOND</i>  (Brandenburg, 2007)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32774
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0592P)^2^+0.4305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3286
_reflns_number_total             4930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2316.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2233279
_cod_database_fobs_code          2233279