Crystal structure of diaquabis(4-cyanopyridine-κN)bis(thiocyanato-κN)iron(II) 4-cyanopyridine disolvate
Jochim, Aleksej; Jess, Inke; Näther, Christian; Acta Crystallographica Section E Crystallographic Communications 73 (2017) 463–; doi:10.1107/S205698901700322X

data_2020739
_publ_section_title
;
 Crystal structure of
 diaquabis(4-cyanopyridine-\kN)bis(thiocyanato-\kN)iron(II)
 4-cyanopyridine disolvate
;
_journal_coeditor_code           WM5371
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              463
_journal_paper_doi               10.1107/S205698901700322X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Fe (N C S)2 (C6 H4 N2)2 (H2 O)2], 2C6 H4 N2'
_chemical_formula_moiety         'C14 H12 Fe N6 O2 S2, 2(C6 H4 N2)'
_chemical_formula_sum            'C26 H20 Fe N10 O2 S2'
_chemical_formula_weight         624.49
_chemical_name_systematic
;
Diaquabis(4-cyanopyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)iron(II)
4-cyanopyridine 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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.195(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5376(4)
_cell_length_b                   15.2200(10)
_cell_length_c                   12.1214(6)
_cell_measurement_reflns_used    18864
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     1565.88(15)
_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 (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18486
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.092
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.1247
_exptl_crystal_size_mid          0.0980
_exptl_crystal_size_min          0.0599
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.459
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                2960
_reflns_number_total             3743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5371sup1.cif
_cod_data_source_block           I
_cod_database_code               2020739
_cod_database_fobs_code          2020739
_shelx_hkl_checksum              11430
_shelx_res_checksum              91583
_shelxl_version_number           2.014