A charge-transfer salt composed of methyl viologen and hexacyanidoferrate(II)
Tanaka, Rikako; Matsushita, Nobuyuki; Acta Crystallographica Section C 73 (2017) 476–480; doi:10.1107/S2053229617007616

data_2020819
_publ_section_title
;
 A charge-transfer salt composed of methyl viologen and
 hexacyanidoferrate(II)
;
_journal_coeditor_code           UK3133
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               480
_journal_paper_doi               10.1107/S2053229617007616
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C12 H14 N2)2 [Fe (C N)6], 8H2 O'
_chemical_formula_moiety         '2(C12 H14 N2), C6 Fe N6, 8(H2 O)'
_chemical_formula_sum            'C30 H44 Fe N10 O8'
_chemical_formula_weight         728.60
_chemical_name_systematic
;
Bis(1,1'-dimethyl-4,4'-bipyridine-1,1'-diium) hexacyanidoferrate(II)
octahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1424(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.73056(18)
_cell_length_b                   11.7379(3)
_cell_length_c                   17.6190(7)
_cell_measurement_reflns_used    10573
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      3.36
_cell_volume                     1765.17(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2017)'
_computing_publication_material  'SHELXL-2014/7 & publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0195
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37788
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.017
_diffrn_reflns_theta_min         3.361
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.479
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0725P)^2^+0.7422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                5223
_reflns_number_total             6086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3133sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1765.16(9)
_cod_database_code               2020819
_shelx_hkl_checksum              77899
_shelx_res_checksum              95681
_cod_database_fobs_code 2020819