Pyridinium bis(pyridine-κ<i>N</i>)tetrakis(thiocyanato-κ<i>N</i>)ferrate(III)
Shylin, Sergii I.; Gural'skiy, Il'ya A.; Haukka, Matti; Kapshuk, Anatoliy A.; Prisyazhnaya, Elena V.; Acta Crystallographica Section E 69 (2013) m298–m299; doi:10.1107/S1600536813011628

data_2238091
_publ_section_title
;
 Pyridinium
 bis(pyridine-\k<i>N</i>)tetrakis(thiocyanato-\k<i>N</i>)ferrate(III)
;
_journal_coeditor_code           XU5698
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m298
_journal_page_last               m299
_journal_paper_doi               10.1107/S1600536813011628
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H6 N) [Fe (N C S)4 (C5 H5 N)2]'
_chemical_formula_moiety         'C5 H6 N +C14 H10 Fe N6 S4 -'
_chemical_formula_sum            'C19 H16 Fe N7 S4'
_chemical_formula_weight         526.48
_chemical_name_systematic
;
Pyridinium
bis(pyridine-\k<i>N</i>)tetrakis(thiocyanato-\k<i>N</i>)ferrate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.244(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7650(7)
_cell_length_b                   14.0424(8)
_cell_length_c                   15.7266(9)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.54
_cell_volume                     2314.1(2)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f scans 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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17377
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                3027
_reflns_number_total             4739
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5698.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238091
_cod_database_fobs_code          2238091