1,1'-[1,4-Phenylenebis(methylene)]dipyridinium hexacyanidoferrate(II) octahydrate
Tang, Ming-Sheng; Wu, Yang-Jie; Liu, Xiu-Cun; Du, Chen-Xia; Niu, Yun-Yin; Acta Crystallographica Section E 63 (2007) m2517–m2517; doi:10.1107/S1600536807042705

data_2215466
_publ_section_title
;
 1,1'-[1,4-Phenylenebis(methylene)]dipyridinium hexacyanidoferrate(II)
 octahydrate
;
_journal_coeditor_code           FI2041
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2517
_journal_page_last               m2517
_journal_paper_doi               10.1107/S1600536807042705
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C18 H18 N2)2 [Fe (C N)6], 8H2 O'
_chemical_formula_moiety         '2(C18 H18 N2 2+), C6 Fe N6 4-, 8(H2 O)'
_chemical_formula_sum            'C42 H52 Fe N10 O8'
_chemical_formula_weight         880.79
_chemical_name_systematic
;
1,1'-[1,4-Phenylenebis(methylene)]dipyridinium hexacyanidoferrate(II)
octahydrate
;
_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                104.955(2)
_cell_angle_beta                 101.123(3)
_cell_angle_gamma                104.538(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4119(14)
_cell_length_b                   10.7164(16)
_cell_length_c                   12.321(3)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.33
_cell_volume                     1117.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9731
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1P)^2^+0.2979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                3739
_reflns_number_total             5049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2041.cif
_cod_data_source_block           I
_cod_database_code               2215466
_cod_database_fobs_code          2215466