Pyridinium bis(pyridine-κ<i>N</i>)tetrakis(thiocyanato-κ<i>N</i>)ferrate(III)–pyrazine-2-carbonitrile–pyridine (1/4/1)
Shylin, Sergii I.; Gural'skiy, Il'ya A.; Haukka, Matti; Golenya, Irina A.; Acta Crystallographica Section E 69 (2013) m280–; doi:10.1107/S1600536813010362

data_2237885
_publ_section_title
;
 Pyridinium
 bis(pyridine-\k<i>N</i>)tetrakis(thiocyanato-\k<i>N</i>)ferrate(III)--pyrazine-2-carbonitrile--pyridine
 (1/4/1)
;
_journal_coeditor_code           HY2622
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m280
_journal_paper_doi               10.1107/S1600536813010362
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'(C5 H6 N) [Fe (N C S)4 (C5 H5 N)2], 4C5 H3 N3, C5 H5 N'
_chemical_formula_moiety
'C5 H6 N +, C14 H10 Fe N6 S4 -, 4(C5 H3 N3), C5 H5 N'
_chemical_formula_sum            'C44 H33 Fe N20 S4'
_chemical_formula_weight         1025.99
_chemical_name_systematic
;Pyridinium
bis(pyridine-\k<i>N</i>)tetrakis(thiocyanato-\k<i>N</i>)ferrate(III)--pyrazine-2-carbonitrile--pyridine (1/4/1)
;
_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                102.9820(10)
_cell_angle_beta                 97.7990(10)
_cell_angle_gamma                97.6840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1766(2)
_cell_length_b                   11.9362(3)
_cell_length_c                   12.7519(3)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.55
_cell_volume                     1184.02(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18588
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             527
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0363P)^2^+0.3715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                4470
_reflns_number_total             5482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2622.cif
_cod_data_source_block           I
_cod_database_code               2237885
_cod_database_fobs_code          2237885