#------------------------------------------------------------------------------
#$Date: 2025-08-19 14:52:15 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/50/2215017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215017
loop_
_publ_author_name
'Jiang, Gang-Biao'
'Zeng, Xin-Nian'
'Fang, Yu-Sheng'
'Zeng, Ming-Hua'
'Ng, Seik Weng'
_publ_section_title
Bis(μ-3,5-di-2-pyridyl-1,2,4-triazolato-κ⁴N¹,N⁵:N²,N³)bis[(methanol-κO)(thiocyanato-κN)iron(II)]
_journal_coeditor_code           BT2467
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2319
_journal_page_last               m2319
_journal_paper_doi               10.1107/S1600536807039177
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C12 H8 N5)2 (N C S)2 (C H4 O)2]'
_chemical_formula_moiety         'C28 H24 Fe2 N12 O2 S2'
_chemical_formula_sum            'C28 H24 Fe2 N12 O2 S2'
_chemical_formula_weight         736.41
_chemical_name_systematic
;
Bis[μ-3,5-di-2-pyridyl-1,2,4-triazolato-\
κ⁴N¹,N⁵:N²,N³]bis[(methanol-\
\kO)(thiocyanato-\kN)iron(II)]
;
_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                 102.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5051(8)
_cell_length_b                   14.2910(10)
_cell_length_c                   9.7794(7)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     1567.43(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8319
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0370
_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/[σ²(Fo²)+(0.0535P)²P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2827
_reflns_number_total             3302
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2467.cif
_cod_data_source_block           I
_cod_original_cell_volume        1567.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215017
_cod_database_fobs_code          2215017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe1 0.64986(2) 0.524340(19) 0.41164(3) 0.01615(11) Uani d . 1
S S1 0.95226(5) 0.42521(5) 0.81308(6) 0.02961(16) Uani d . 1
O O1 0.54102(13) 0.57952(11) 0.21963(16) 0.0211(3) Uani d . 1
H H1o 0.541(2) 0.636(2) 0.207(3) 0.038(8) Uiso d . 1
N N1 0.70485(15) 0.41319(12) 0.26974(19) 0.0207(4) Uani d . 1
N N2 0.53238(15) 0.40957(12) 0.40463(18) 0.0178(4) Uani d . 1
N N3 0.44253(14) 0.39173(11) 0.47076(18) 0.0175(4) Uani d . 1
N N4 0.47467(15) 0.26108(11) 0.35794(18) 0.0178(4) Uani d . 1
N N5 0.26895(15) 0.32792(12) 0.58072(18) 0.0199(4) Uani d . 1
N N6 0.78557(18) 0.48169(13) 0.5746(2) 0.0271(4) Uani d . 1
C C1 0.79195(19) 0.42006(16) 0.2001(2) 0.0253(5) Uani d . 1
H H1 0.8348 0.4757 0.2064 0.030 Uiso calc R 1
C C2 0.82160(19) 0.34804(17) 0.1186(2) 0.0264(5) Uani d . 1
H H2 0.8822 0.3559 0.0706 0.032 Uiso calc R 1
C C3 0.7597(2) 0.26473(16) 0.1102(2) 0.0251(5) Uani d . 1
H H3 0.7786 0.2152 0.0573 0.030 Uiso calc R 1
C C4 0.66880(18) 0.25605(14) 0.1818(2) 0.0214(5) Uani d . 1
H H4 0.6258 0.2006 0.1778 0.026 Uiso calc R 1
C C5 0.64317(18) 0.33118(14) 0.2593(2) 0.0192(4) Uani d . 1
C C6 0.54899(17) 0.33112(14) 0.3386(2) 0.0165(4) Uani d . 1
C C7 0.41065(17) 0.30331(14) 0.4418(2) 0.0166(4) Uani d . 1
C C8 0.31801(17) 0.26428(14) 0.5074(2) 0.0185(4) Uani d . 1
C C9 0.28571(18) 0.17074(15) 0.4987(2) 0.0224(5) Uani d . 1
H H9 0.3199 0.1291 0.4459 0.027 Uiso calc R 1
C C10 0.20137(19) 0.14047(17) 0.5702(2) 0.0256(5) Uani d . 1
H H10 0.1795 0.0777 0.5680 0.031 Uiso calc R 1
C C11 0.1505(2) 0.20409(17) 0.6443(2) 0.0274(5) Uani d . 1
H H11 0.0937 0.1852 0.6928 0.033 Uiso calc R 1
C C12 0.18556(18) 0.29756(16) 0.6456(2) 0.0247(5) Uani d . 1
H H12 0.1492 0.3407 0.6937 0.030 Uiso calc R 1
C C13 0.85569(19) 0.45901(15) 0.6734(2) 0.0221(5) Uani d . 1
C C14 0.4317(2) 0.53995(17) 0.1449(3) 0.0333(6) Uani d . 1
H H14A 0.4008 0.5766 0.0626 0.050 Uiso calc R 1
H H14B 0.3752 0.5395 0.2039 0.050 Uiso calc R 1
H H14C 0.4453 0.4770 0.1179 0.050 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N6 Fe1 N3 . 3_666 97.69(7)
N6 Fe1 N2 . . 99.45(7)
N3 Fe1 N2 3_666 . 93.59(6)
N6 Fe1 O1 . . 166.75(7)
N3 Fe1 O1 3_666 . 90.08(6)
N2 Fe1 O1 . . 90.71(6)
N6 Fe1 N1 . . 89.98(7)
N3 Fe1 N1 3_666 . 165.34(6)
N2 Fe1 N1 . . 72.75(6)
O1 Fe1 N1 . . 84.91(6)
N6 Fe1 N5 . 3_666 90.82(7)
N3 Fe1 N5 3_666 3_666 73.18(6)
N2 Fe1 N5 . 3_666 164.32(6)
O1 Fe1 N5 . 3_666 81.13(6)
N1 Fe1 N5 . 3_666 119.40(6)
C14 O1 Fe1 . . 125.15(14)
C14 O1 H1o . . 109.9(18)
Fe1 O1 H1o . . 118.5(19)
C1 N1 C5 . . 117.57(18)
C1 N1 Fe1 . . 126.76(15)
C5 N1 Fe1 . . 115.65(13)
C6 N2 N3 . . 106.25(16)
C6 N2 Fe1 . . 120.63(13)
N3 N2 Fe1 . . 132.64(13)
C7 N3 N2 . . 106.24(16)
C7 N3 Fe1 . 3_666 120.61(13)
N2 N3 Fe1 . 3_666 133.04(13)
C6 N4 C7 . . 101.51(16)
C12 N5 C8 . . 117.44(19)
C12 N5 Fe1 . 3_666 127.71(15)
C8 N5 Fe1 . 3_666 114.73(13)
C13 N6 Fe1 . . 174.49(19)
N1 C1 C2 . . 123.1(2)
N1 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C3 C2 C1 . . 118.9(2)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C2 C3 C4 . . 118.9(2)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
C5 C4 C3 . . 118.93(19)
C5 C4 H4 . . 120.5
C3 C4 H4 . . 120.5
N1 C5 C4 . . 122.55(19)
N1 C5 C6 . . 113.25(18)
C4 C5 C6 . . 124.20(19)
N2 C6 N4 . . 113.04(17)
N2 C6 C5 . . 117.38(17)
N4 C6 C5 . . 129.58(18)
N3 C7 N4 . . 112.96(17)
N3 C7 C8 . . 117.37(18)
N4 C7 C8 . . 129.61(18)
N5 C8 C9 . . 122.85(19)
N5 C8 C7 . . 113.81(18)
C9 C8 C7 . . 123.32(19)
C8 C9 C10 . . 118.6(2)
C8 C9 H9 . . 120.7
C10 C9 H9 . . 120.7
C11 C10 C9 . . 119.2(2)
C11 C10 H10 . . 120.4
C9 C10 H10 . . 120.4
C10 C11 C12 . . 118.9(2)
C10 C11 H11 . . 120.6
C12 C11 H11 . . 120.6
N5 C12 C11 . . 123.0(2)
N5 C12 H12 . . 118.5
C11 C12 H12 . . 118.5
N6 C13 S1 . . 178.7(2)
O1 C14 H14A . . 109.5
O1 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
O1 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 O1 . 2.160(2)
Fe1 N1 . 2.289(2)
Fe1 N2 . 2.117(2)
Fe1 N3 3_666 2.106(2)
Fe1 N5 3_666 2.303(2)
Fe1 N6 . 2.059(2)
S1 C13 . 1.630(2)
O1 C14 . 1.423(3)
O1 H1o . 0.82(3)
N1 C1 . 1.335(3)
N1 C5 . 1.362(3)
N2 C6 . 1.329(3)
N2 N3 . 1.360(2)
N4 C6 . 1.357(2)
N4 C7 . 1.359(3)
N5 C12 . 1.335(3)
N5 C8 . 1.356(3)
N6 C13 . 1.158(3)
C1 C2 . 1.390(3)
C1 H1 . 0.9300
C2 C3 . 1.380(3)
C2 H2 . 0.9300
C3 C4 . 1.388(3)
C3 H3 . 0.9300
C4 C5 . 1.383(3)
C4 H4 . 0.9300
C5 C6 . 1.467(3)
C7 C8 . 1.471(3)
C8 C9 . 1.385(3)
C9 C10 . 1.386(3)
C9 H9 . 0.9300
C10 C11 . 1.372(3)
C10 H10 . 0.9300
C11 C12 . 1.394(3)
C11 H11 . 0.9300
C12 H12 . 0.9300
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1o N4 2_655 0.82(3) 1.89(3) 2.698(2) 169(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N6 Fe1 O1 C14 . . 143.2(3)
N3 Fe1 O1 C14 3_666 . -90.68(18)
N2 Fe1 O1 C14 . . 2.91(18)
N1 Fe1 O1 C14 . . 75.52(17)
N5 Fe1 O1 C14 3_666 . -163.64(18)
N6 Fe1 N1 C1 . . -82.18(18)
N3 Fe1 N1 C1 3_666 . 156.0(2)
N2 Fe1 N1 C1 . . 177.91(19)
O1 Fe1 N1 C1 . . 85.58(18)
N5 Fe1 N1 C1 3_666 . 8.7(2)
N6 Fe1 N1 C5 . . 96.12(15)
N3 Fe1 N1 C5 3_666 . -25.7(3)
N2 Fe1 N1 C5 . . -3.79(14)
O1 Fe1 N1 C5 . . -96.12(15)
N5 Fe1 N1 C5 3_666 . -172.96(13)
N6 Fe1 N2 C6 . . -81.62(16)
N3 Fe1 N2 C6 3_666 . 179.96(16)
O1 Fe1 N2 C6 . . 89.84(16)
N1 Fe1 N2 C6 . . 5.39(15)
N5 Fe1 N2 C6 3_666 . 148.1(2)
N6 Fe1 N2 N3 . . 89.26(18)
N3 Fe1 N2 N3 3_666 . -9.1(2)
O1 Fe1 N2 N3 . . -99.28(18)
N1 Fe1 N2 N3 . . 176.27(19)
N5 Fe1 N2 N3 3_666 . -41.0(3)
C6 N2 N3 C7 . . 0.5(2)
Fe1 N2 N3 C7 . . -171.37(14)
C6 N2 N3 Fe1 . 3_666 -175.62(14)
Fe1 N2 N3 Fe1 . 3_666 12.5(3)
C5 N1 C1 C2 . . 0.1(3)
Fe1 N1 C1 C2 . . 178.33(16)
N1 C1 C2 C3 . . -0.9(3)
C1 C2 C3 C4 . . 0.9(3)
C2 C3 C4 C5 . . 0.0(3)
C1 N1 C5 C4 . . 0.9(3)
Fe1 N1 C5 C4 . . -177.56(16)
C1 N1 C5 C6 . . -179.54(18)
Fe1 N1 C5 C6 . . 2.0(2)
C3 C4 C5 N1 . . -1.0(3)
C3 C4 C5 C6 . . 179.54(19)
N3 N2 C6 N4 . . -0.3(2)
Fe1 N2 C6 N4 . . 172.72(12)
N3 N2 C6 C5 . . -179.34(17)
Fe1 N2 C6 C5 . . -6.3(2)
C7 N4 C6 N2 . . 0.0(2)
C7 N4 C6 C5 . . 178.9(2)
N1 C5 C6 N2 . . 2.5(3)
C4 C5 C6 N2 . . -177.98(19)
N1 C5 C6 N4 . . -176.37(19)
C4 C5 C6 N4 . . 3.2(3)
N2 N3 C7 N4 . . -0.5(2)
Fe1 N3 C7 N4 3_666 . 176.19(13)
N2 N3 C7 C8 . . 176.88(16)
Fe1 N3 C7 C8 3_666 . -6.4(2)
C6 N4 C7 N3 . . 0.3(2)
C6 N4 C7 C8 . . -176.7(2)
C12 N5 C8 C9 . . -0.4(3)
Fe1 N5 C8 C9 3_666 . 175.95(16)
C12 N5 C8 C7 . . -178.85(17)
Fe1 N5 C8 C7 3_666 . -2.5(2)
N3 C7 C8 N5 . . 5.7(3)
N4 C7 C8 N5 . . -177.49(19)
N3 C7 C8 C9 . . -172.74(19)
N4 C7 C8 C9 . . 4.1(3)
N5 C8 C9 C10 . . -1.3(3)
C7 C8 C9 C10 . . 176.91(19)
C8 C9 C10 C11 . . 1.6(3)
C9 C10 C11 C12 . . -0.1(3)
C8 N5 C12 C11 . . 2.0(3)
Fe1 N5 C12 C11 3_666 . -173.83(16)
C10 C11 C12 N5 . . -1.8(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309284
