Poly[[diaquatetrakis(μ~2~-benzene-1,4-dicarbonitrile-κ^2^<i>N</i>:<i>N</i>')iron(II)] bis[tetrachloridoferrate(III)] nitromethane tetrasolvate]
Prommon, Pimonrat; Promseenong, Pinyada; Chainok, Kittipong; Acta Crystallographica Section E 68 (2012) m211–m212; doi:10.1107/S1600536812002486

data_2233649
_publ_section_title
;
 Poly[[diaquatetrakis(\m~2~-benzene-1,4-dicarbonitrile-\k^2^<i>N</i>:<i>N</i>')iron(II)]
 bis[tetrachloridoferrate(III)] nitromethane tetrasolvate]
;
_journal_coeditor_code           TK5052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_page_last               m212
_journal_paper_doi               10.1107/S1600536812002486
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Fe (C8 H4 N2)2 (H2 O)2] [Fe Cl4]2, 4C H3 N O2'
_chemical_formula_moiety
'C16 H12 Fe N4 O2 2+, 2(Cl4 Fe -), 4(C H3 N O2)'
_chemical_formula_sum            'C20 H24 Cl8 Fe3 N8 O10'
_chemical_formula_weight         987.62
_chemical_name_systematic
;
Poly[[diaquatetrakis(\m~2~-benzene-1,4-dicarbonitrile-
\k^2^<i>N</i>:<i>N</i>')iron(II)]
bis[tetrachloroferrate(III)] nitromethane tetrasolvate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1307(9)
_cell_length_b                   12.1554(9)
_cell_length_c                   13.8209(10)
_cell_measurement_reflns_used    3583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.40
_cell_volume                     1989.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11573
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.6899
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3541
_reflns_number_total             4397
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2233649
_cod_database_fobs_code          2233649