Crystal structure of <i>catena</i>-poly[[[tetra-aqua-iron(II)]-<i>trans</i>-μ-1,2-bis-(pyridin-4-yl)ethene-κ<sup>2</sup><i>N</i>:<i>N</i>'] bis-(<i>p</i>-toluene-sulfonate) methanol disolvate].
Hiiuk, Volodymyr M.; Barakhty, Diana D.; Shova, Sergiu; Polunin, Ruslan A.; Gural'skiy, Il'ya A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1977–1980; doi:10.1107/S2056989017017054

data_2311556
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[tetra-aqua-iron(II)]-<i>trans</i>-\m-1,2-bis-(pyridin-4-yl)ethene-\k<sup>2</sup><i>N</i>:<i>N</i>']
 bis-(<i>p</i>-toluene-sulfonate) methanol disolvate].
;
_journal_coeditor_code           XU5910
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1977
_journal_page_last               1980
_journal_paper_doi               10.1107/S2056989017017054
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Fe (C12 H10 N2) (H2 O1)4] (C7 H7 O3 S)2, 2C H4 O'
_chemical_formula_moiety
'C12 H18 Fe N2 O4 +, 2(C7 H7 O3 S -), 2(C H4 O)'
_chemical_formula_sum            'C28 H40 Fe N2 O12 S2'
_chemical_formula_weight         716.59
_chemical_name_systematic
;<i>catena</i>-Poly[[[tetraaquairon(II)]-<i>trans</i>-\m-1,2-bis(pyridin-4-yl)ethene-\k^2^<i>N</i>:<i>N</i>'] bis(<i>p</i>-toluenesulfonate)
methanol disolvate]
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 111.845(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8416(9)
_cell_length_b                   7.7686(4)
_cell_length_c                   16.4076(13)
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    200.05(10)
_cell_measurement_theta_max      31.0690
_cell_measurement_theta_min      2.5500
_cell_volume                     1637.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.05(10)
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6379
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0396P)^2^+0.6283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2363
_reflns_number_total             2857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5910sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311556
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.909