<i>catena</i>-Poly[[bis(thiocyanato-κ<i>N</i>)iron(II)]-bis(μ-dipyrazin-2-yl disulfide-κ^2^<i>N</i>^4^:<i>N</i>^4'^)]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m487–; doi:10.1107/S1600536813021958

data_2238537
_publ_section_title
;
 <i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)iron(II)]-bis(\m-dipyrazin-2-yl
 disulfide-\k^2^<i>N</i>^4^:<i>N</i>^4'^)]
;
_journal_coeditor_code           NR2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m487
_journal_paper_doi               10.1107/S1600536813021958
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (N C S)2 (C8 H6 N4 S2)2]'
_chemical_formula_moiety         'C18 H12 Fe N10 S6'
_chemical_formula_sum            'C18 H12 Fe N10 S6'
_chemical_formula_weight         616.59
_chemical_name_systematic
'<i>catena</i>-Poly[[bis(thiocyanato-\k<i>N</i>)iron(II)]-bis(\m-dipyrazin-2-yl disulfide-\k^2^<i>N</i>^4^:<i>N</i>^4'^)]'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0530(10)
_cell_length_b                   8.0559(5)
_cell_length_c                   16.1952(9)
_cell_measurement_reflns_used    7765
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      3.02
_cell_volume                     2485.8(2)
_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 SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7765
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.7816
_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    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0413P)^2^+5.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1077
_reflns_number_total             1242
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nr2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2238537
_cod_database_fobs_code          2238537