<i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethane-1,2-diyl)dipyridinium [[bis(thiocyanato-κ<i>N</i>)ferrate(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 67 (2011) m1503–; doi:10.1107/S1600536811039924

data_2232171
_publ_section_title
;
 <i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethane-1,2-diyl)dipyridinium
 [[bis(thiocyanato-\k<i>N</i>)ferrate(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]]
;
_journal_coeditor_code           BT5657
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1503
_journal_paper_doi               10.1107/S1600536811039924
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C12 H14 N2) [Fe (N C S)4]'
_chemical_formula_moiety         'C12 H14 N2 2+, C4 Fe N4 S4 2-'
_chemical_formula_sum            'C16 H14 Fe N6 S4'
_chemical_formula_weight         474.42
_chemical_name_systematic
;
<i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethane-1,2-diyl)dipyridinium
[[bis(thiocyanato-\k<i>N</i>)ferrate(II)]-di-\m-thiocyanato-
\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.586(5)
_cell_angle_beta                 103.633(5)
_cell_angle_gamma                101.383(5)
_cell_formula_units_Z            1
_cell_length_a                   5.6818(3)
_cell_length_b                   9.0957(6)
_cell_length_c                   10.9259(7)
_cell_measurement_reflns_used    7638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.03
_cell_volume                     507.65(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in <i>SHELXTL</i> (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg,
1999)
;
_computing_publication_material  'XCIF in <i>SHELXTL</i> (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  'Stoe IPDS-2'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7638
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0393P)^2^+0.0464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1838
_reflns_number_total             2101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5657.cif
_cod_data_source_block           I
_cod_original_cell_volume        507.65(5)
_cod_database_code               2232171
_cod_database_fobs_code          2232171