<i>catena</i>-Poly[[[diaquabis(selenocyanato-κ<i>N</i>)iron(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ^2^<i>N</i>:<i>N</i>'] 1,2-bis(pyridin-4-yl)ethane disolvate dihydrate]
Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 69 (2013) m320–m321; doi:10.1107/S1600536813012312

data_2238111
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquabis(selenocyanato-\k<i>N</i>)iron(II)]-\m-1,2-bis(pyridin-4-yl)ethane-\k^2^<i>N</i>:<i>N</i>']
 1,2-bis(pyridin-4-yl)ethane disolvate dihydrate]
;
_journal_coeditor_code           ZL2548
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m320
_journal_page_last               m321
_journal_paper_doi               10.1107/S1600536813012312
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Fe (N C Se)2 (C12 H12 N2) (H2 O)2], 2C12 H12 N2, 2H2 O'
_chemical_formula_moiety
'C14 H16 Fe N4 O2 Se2, 2(C12 H12 N2), 2(H2 O)'
_chemical_formula_sum            'C38 H44 Fe N8 O4 Se2'
_chemical_formula_weight         890.58
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaquabis(selenocyanato-\k<i>N</i>)iron(II)]-\m-1,2-bis(pyridin-4-yl)ethane-\k^2^<i>N</i>:<i>N</i>']
1,2-bis(pyridin-4-yl)ethane disolvate dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.645(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0790(6)
_cell_length_b                   14.1870(7)
_cell_length_c                   17.6553(12)
_cell_measurement_reflns_used    20183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.36
_cell_volume                     1974.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)
;
_computing_publication_material
'XCIF in SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega scan'
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20183
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.2300
_exptl_crystal_size_mid          0.1635
_exptl_crystal_size_min          0.0877
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.876
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0393P)^2^+4.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3659
_reflns_number_total             4540
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2548.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238111
_cod_database_fobs_code          2238111