#------------------------------------------------------------------------------
#$Date: 2022-09-06 13:13:25 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061646.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061646
loop_
_publ_author_name
'Plaza-Lozano, Diego'
'Ramírez-Palma, David'
'Vela, Alberto'
'Olguín, Juan'
_publ_section_title
;
 High spin iron(ii) complexes based on imidazolyl- and
 1,2,3-triazolyl-thione ligands and NCE (E = S, Se or BH3) co-ligands:
 effect of the S-functional group on the structural and magnetic
 properties
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14910
_journal_page_last               14921
_journal_paper_doi               10.1039/D2NJ01989B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C30 H24 Fe N10 S2 Se2'
_chemical_formula_sum            'C30 H24 Fe N10 S2 Se2'
_chemical_formula_weight         802.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-23 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.556(4)
_cell_angle_beta                 101.501(4)
_cell_angle_gamma                100.261(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1749(10)
_cell_length_b                   8.4576(10)
_cell_length_c                   12.8781(16)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.56
_cell_volume                     819.69(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      171(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.563
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6205
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0265
_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/[σ²(Fo²)+(0.0288P)²+0.9950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2976
_reflns_number_total             3347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01989b2.cif
_cod_data_source_block           DPL291
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061643--7061648.cif.
;
_cod_original_cell_volume        819.69(17)
_cod_database_code               7061646
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.39145(4) 0.11338(3) 0.11300(2) 0.04081(9) Uani 1 1 d . . . . .
S1 S 0.78706(6) 0.61462(6) 0.47882(5) 0.02197(12) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.01853(10) Uani 1 2 d S . P . .
C1 C 0.5553(3) 0.2326(3) 0.62112(19) 0.0269(5) Uani 1 1 d . . . . .
H1 H 0.469(3) 0.283(3) 0.650(2) 0.033(7) Uiso 1 1 d . . . . .
N1 N 0.6116(2) 0.2913(2) 0.54375(15) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.7846(2) 0.2768(2) 0.41691(15) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.6140(3) 0.1094(3) 0.6601(2) 0.0304(5) Uani 1 1 d . . . . .
H2 H 0.569(4) 0.077(4) 0.713(3) 0.045(8) Uiso 1 1 d . . . . .
N3 N 0.8173(2) 0.1560(2) 0.33945(16) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.7408(3) 0.0463(3) 0.6196(2) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.785(3) -0.035(3) 0.646(2) 0.034(7) Uiso 1 1 d . . . . .
C4 C 0.8038(3) 0.1066(3) 0.5419(2) 0.0299(5) Uani 1 1 d . . . . .
H4 H 0.892(4) 0.076(3) 0.510(2) 0.036(7) Uiso 1 1 d . . . . .
N4 N 0.8608(2) 0.2331(2) 0.26943(16) 0.0255(4) Uani 1 1 d . . . . .
C6 C 0.8987(4) 0.1352(4) 0.1700(2) 0.0397(6) Uani 1 1 d . . . . .
H6C H 0.841(5) 0.154(5) 0.112(3) 0.063(11) Uiso 1 1 d . . . . .
H6B H 1.022(5) 0.167(5) 0.179(3) 0.072(11) Uiso 1 1 d . . . . .
H6A H 0.864(5) 0.028(6) 0.165(3) 0.086(13) Uiso 1 1 d . . . . .
C5 C 0.7327(3) 0.2267(3) 0.50571(18) 0.0217(4) Uani 1 1 d . . . . .
N5 N 0.4194(2) 0.3564(2) 0.32820(16) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.8083(2) 0.4307(2) 0.39630(18) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.8561(3) 0.3982(3) 0.29698(18) 0.0227(4) Uani 1 1 d . . . . .
C10 C 1.0403(3) 0.5424(3) 0.1985(2) 0.0346(5) Uani 1 1 d . . . . .
H10 H 1.129(4) 0.503(3) 0.227(2) 0.035(7) Uiso 1 1 d . . . . .
C11 C 1.0587(4) 0.6398(3) 0.1276(2) 0.0450(7) Uani 1 1 d . . . . .
H11 H 1.165(4) 0.665(4) 0.108(3) 0.049(8) Uiso 1 1 d . . . . .
C12 C 0.9227(5) 0.6983(3) 0.0830(2) 0.0491(8) Uani 1 1 d . . . . .
H12 H 0.937(4) 0.760(4) 0.037(3) 0.062(10) Uiso 1 1 d . . . . .
C13 C 0.7676(5) 0.6614(4) 0.1087(3) 0.0507(7) Uani 1 1 d . . . . .
H13 H 0.669(5) 0.705(5) 0.074(3) 0.073(11) Uiso 1 1 d . . . . .
C14 C 0.7476(4) 0.5656(3) 0.1799(2) 0.0389(6) Uani 1 1 d . . . . .
H14 H 0.642(4) 0.537(4) 0.198(3) 0.051(9) Uiso 1 1 d . . . . .
C15 C 0.4063(3) 0.2615(3) 0.24319(18) 0.0245(4) Uani 1 1 d . . . . .
C9 C 0.8841(3) 0.5050(3) 0.22496(18) 0.0267(5) Uani 1 1 d . . . . .
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'
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'
Se Se -0.0929 2.2259 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 Fe1 96.38(7) . . ?
N5 Fe1 N5 180.00(10) . 2_666 ?
N5 Fe1 N1 90.55(7) . . ?
N5 Fe1 N1 89.45(7) 2_666 . ?
N5 Fe1 N1 89.45(7) . 2_666 ?
N5 Fe1 N1 90.55(7) 2_666 2_666 ?
N1 Fe1 N1 180.0 . 2_666 ?
N5 Fe1 S1 90.48(5) . . ?
N5 Fe1 S1 89.52(5) 2_666 . ?
N1 Fe1 S1 86.05(5) . . ?
N1 Fe1 S1 93.95(5) 2_666 . ?
N5 Fe1 S1 89.52(5) . 2_666 ?
N5 Fe1 S1 90.48(5) 2_666 2_666 ?
N1 Fe1 S1 93.95(5) . 2_666 ?
N1 Fe1 S1 86.05(5) 2_666 2_666 ?
S1 Fe1 S1 180.0 . 2_666 ?
N1 C1 C2 123.6(2) . . ?
N1 C1 H1 116.1(16) . . ?
C2 C1 H1 120.3(16) . . ?
C5 N1 C1 116.44(18) . . ?
C5 N1 Fe1 127.40(14) . . ?
C1 N1 Fe1 116.06(14) . . ?
N3 N2 C7 113.17(17) . . ?
N3 N2 C5 115.85(16) . . ?
C7 N2 C5 130.98(18) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 123.7(19) . . ?
C1 C2 H2 117.8(19) . . ?
N4 N3 N2 103.59(16) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.2(17) . . ?
C2 C3 H3 120.5(17) . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 H4 127.0(17) . . ?
C5 C4 H4 115.2(17) . . ?
N3 N4 C8 113.89(18) . . ?
N3 N4 C6 118.42(19) . . ?
C8 N4 C6 127.6(2) . . ?
N4 C6 H6C 110(2) . . ?
N4 C6 H6B 108(2) . . ?
H6C C6 H6B 112(3) . . ?
N4 C6 H6A 107(3) . . ?
H6C C6 H6A 109(3) . . ?
H6B C6 H6A 112(3) . . ?
N1 C5 C4 124.3(2) . . ?
N1 C5 N2 117.47(17) . . ?
C4 C5 N2 118.07(19) . . ?
C15 N5 Fe1 163.95(17) . . ?
N2 C7 C8 103.45(17) . . ?
N2 C7 S1 126.45(16) . . ?
C8 C7 S1 130.09(16) . . ?
N4 C8 C7 105.88(18) . . ?
N4 C8 C9 123.17(19) . . ?
C7 C8 C9 130.76(19) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2(18) . . ?
C9 C10 H10 120.1(18) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.5(19) . . ?
C10 C11 H11 120.2(19) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 121(2) . . ?
C11 C12 H12 119(2) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119(2) . . ?
C14 C13 H13 121(2) . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 122.0(19) . . ?
C9 C14 H14 118.0(19) . . ?
N5 C15 Se1 178.5(2) . . ?
C10 C9 C14 119.7(2) . . ?
C10 C9 C8 121.8(2) . . ?
C14 C9 C8 118.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C15 1.790(2) . ?
S1 C7 1.708(2) . ?
S1 Fe1 2.4695(6) . ?
Fe1 N5 2.1418(19) . ?
Fe1 N5 2.1418(19) 2_666 ?
Fe1 N1 2.2657(17) . ?
Fe1 N1 2.2657(17) 2_666 ?
Fe1 S1 2.4695(6) 2_666 ?
C1 N1 1.342(3) . ?
C1 C2 1.383(3) . ?
C1 H1 0.97(3) . ?
N1 C5 1.331(3) . ?
N2 N3 1.342(2) . ?
N2 C7 1.381(3) . ?
N2 C5 1.428(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.91(3) . ?
N3 N4 1.306(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.94(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.94(3) . ?
N4 C8 1.360(3) . ?
N4 C6 1.463(3) . ?
C6 H6C 0.87(4) . ?
C6 H6B 0.97(4) . ?
C6 H6A 0.88(5) . ?
N5 C15 1.156(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.470(3) . ?
C10 C11 1.388(4) . ?
C10 C9 1.389(3) . ?
C10 H10 0.90(3) . ?
C11 C12 1.377(5) . ?
C11 H11 0.96(3) . ?
C12 C13 1.377(5) . ?
C12 H12 0.89(4) . ?
C13 C14 1.382(4) . ?
C13 H13 1.01(4) . ?
C14 C9 1.393(4) . ?
C14 H14 0.95(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 S1 0.97(3) 2.81(3) 3.442(2) 123.5(19) 2_666
C2 H2 Se1 0.91(3) 3.07(3) 3.858(2) 145(2) 2_656
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C5 -1.2(3) . . . . ?
C2 C1 N1 Fe1 -177.88(18) . . . . ?
N1 C1 C2 C3 1.8(4) . . . . ?
C7 N2 N3 N4 -0.3(2) . . . . ?
C5 N2 N3 N4 179.90(17) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
N2 N3 N4 C8 -0.7(2) . . . . ?
N2 N3 N4 C6 -177.4(2) . . . . ?
C1 N1 C5 C4 -0.9(3) . . . . ?
Fe1 N1 C5 C4 175.32(17) . . . . ?
C1 N1 C5 N2 174.96(18) . . . . ?
Fe1 N1 C5 N2 -8.8(3) . . . . ?
C3 C4 C5 N1 2.3(4) . . . . ?
C3 C4 C5 N2 -173.6(2) . . . . ?
N3 N2 C5 N1 -141.71(19) . . . . ?
C7 N2 C5 N1 38.6(3) . . . . ?
N3 N2 C5 C4 34.5(3) . . . . ?
C7 N2 C5 C4 -145.2(2) . . . . ?
N3 N2 C7 C8 1.2(2) . . . . ?
C5 N2 C7 C8 -179.1(2) . . . . ?
N3 N2 C7 S1 -177.35(15) . . . . ?
C5 N2 C7 S1 2.4(3) . . . . ?
Fe1 S1 C7 N2 -50.74(18) . . . . ?
Fe1 S1 C7 C8 131.14(19) . . . . ?
N3 N4 C8 C7 1.4(2) . . . . ?
C6 N4 C8 C7 177.8(2) . . . . ?
N3 N4 C8 C9 -174.1(2) . . . . ?
C6 N4 C8 C9 2.3(4) . . . . ?
N2 C7 C8 N4 -1.5(2) . . . . ?
S1 C7 C8 N4 176.98(16) . . . . ?
N2 C7 C8 C9 173.5(2) . . . . ?
S1 C7 C8 C9 -8.0(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C11 C10 C9 C14 0.0(4) . . . . ?
C11 C10 C9 C8 178.1(2) . . . . ?
C13 C14 C9 C10 0.4(4) . . . . ?
C13 C14 C9 C8 -177.7(2) . . . . ?
N4 C8 C9 C10 -63.9(3) . . . . ?
C7 C8 C9 C10 121.9(3) . . . . ?
N4 C8 C9 C14 114.2(3) . . . . ?
C7 C8 C9 C14 -60.1(3) . . . . ?
