Crystal structure of bis(1-ethylpyridinium) dioxonium hexacyanidoferrate(II)
Tanaka, Rikako; Matsushita, Nobuyuki; Acta Crystallographica Section E 73 (2017) 219–222; doi:10.1107/S2056989017000810

data_2242026
_publ_section_title
;
 Crystal structure of bis(1-ethylpyridinium) dioxonium
 hexacyanidoferrate(II)
;
_journal_coeditor_code           WM5355
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              219
_journal_page_last               222
_journal_paper_doi               10.1107/S2056989017000810
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C7 H10 N1)2 (H3 O)2 [Fe (C N)6]'
_chemical_formula_moiety         '2(C7 H10 N1 +), 2(H3 O +), C6 Fe N6 4-'
_chemical_formula_sum            'C20 H26 Fe N8 O2'
_chemical_formula_weight         466.34
_chemical_name_systematic
;
Bis(1-ethylpyridinium) dioxonium hexacyanidoferrate(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8807(4)
_cell_length_b                   12.1279(7)
_cell_length_c                   8.3962(2)
_cell_measurement_reflns_used    8639
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.01
_cell_measurement_theta_min      3.36
_cell_volume                     1209.79(9)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2016)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.021
_diffrn_reflns_theta_min         3.360
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.697
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                1840
_reflns_number_total             2216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5355sup1.cif
_cod_data_source_block           I
_cod_database_code               2242026
_shelx_hkl_checksum              42622
_shelx_res_checksum              79771
_cod_database_fobs_code 2242026