#------------------------------------------------------------------------------
#$Date: 2022-09-06 13:13:25 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061643.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_7061643
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         'C20 H18 Fe N8 S2 Se2'
_chemical_formula_sum            'C20 H18 Fe N8 S2 Se2'
_chemical_formula_weight         648.31
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-23 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.955(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0926(7)
_cell_length_b                   15.8607(10)
_cell_length_c                   7.8392(5)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.5529
_cell_measurement_theta_min      2.4180
_cell_volume                     1235.97(14)
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_collection
'Bruker Instrument Service (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            33828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.418
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            'lustrous light bronze-orange'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6393
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0440
_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)+(0.0506P)²+2.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1820
_reflns_number_total             2527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01989b2.cif
_cod_data_source_block           DPL385TA_0ma_a
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061643
_shelx_shelxl_version_number     2018/3
_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   0.660
_shelx_estimated_absorpt_t_max   0.761
_diffrn_source_source            'microfocus sealed tube'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.05592(5) 0.63851(4) 0.33710(10) 0.0799(3) Uani 1 1 d . . . . .
N1 N 0.3714(3) 0.4028(2) 0.3411(4) 0.0366(7) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0314(2) Uani 1 2 d S . P . .
S1 S 0.57418(11) 0.53835(7) 0.22541(13) 0.0425(3) Uani 1 1 d . . . . .
C1 C 0.2429(4) 0.3948(3) 0.3677(6) 0.0418(9) Uani 1 1 d . . . . .
H1 H 0.217573 0.424160 0.459629 0.050 Uiso 1 1 calc R U . . .
N2 N 0.5353(4) 0.3676(2) 0.1736(5) 0.0429(8) Uani 1 1 d . . . . .
C2 C 0.1488(5) 0.3463(3) 0.2676(6) 0.0499(11) Uani 1 1 d . . . . .
H2 H 0.062242 0.341943 0.292478 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1834(5) 0.3042(3) 0.1306(6) 0.0618(14) Uani 1 1 d . . . . .
H3 H 0.120670 0.271045 0.059752 0.074 Uiso 1 1 calc R U . . .
N3 N 0.7205(4) 0.4151(2) 0.1049(5) 0.0494(9) Uani 1 1 d . . . . .
C4 C 0.3118(5) 0.3115(3) 0.0988(6) 0.0579(13) Uani 1 1 d . . . . .
H4 H 0.337868 0.283350 0.005991 0.070 Uiso 1 1 calc R U . . .
N4 N 0.3365(4) 0.5857(2) 0.4385(5) 0.0447(8) Uani 1 1 d . . . . .
C5 C 0.4017(4) 0.3611(2) 0.2059(5) 0.0396(9) Uani 1 1 d . . . . .
C8 C 0.8279(5) 0.4722(4) 0.0774(8) 0.0705(15) Uani 1 1 d . . . . .
H8A H 0.868855 0.496303 0.186125 0.106 Uiso 1 1 calc R U . . .
H8B H 0.791219 0.516415 -0.000400 0.106 Uiso 1 1 calc R U . . .
H8C H 0.894280 0.441655 0.028299 0.106 Uiso 1 1 calc R U . . .
C7 C 0.7162(5) 0.3303(3) 0.0701(8) 0.0652(14) Uani 1 1 d . . . . .
H7 H 0.780825 0.299266 0.025994 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6017(5) 0.3003(3) 0.1114(7) 0.0604(13) Uani 1 1 d . . . . .
H6 H 0.572022 0.244780 0.100478 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6096(4) 0.4394(3) 0.1681(5) 0.0396(9) Uani 1 1 d . . . . .
C10 C 0.2263(5) 0.6069(3) 0.3986(5) 0.0415(10) 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
C5 N1 C1 115.8(3) . . ?
C5 N1 Fe1 126.3(3) . . ?
C1 N1 Fe1 117.1(3) . . ?
N4 Fe1 N4 180.0 . 3_666 ?
N4 Fe1 N1 87.79(13) . . ?
N4 Fe1 N1 92.21(13) 3_666 . ?
N4 Fe1 N1 92.21(13) . 3_666 ?
N4 Fe1 N1 87.79(13) 3_666 3_666 ?
N1 Fe1 N1 180.00(15) . 3_666 ?
N4 Fe1 S1 89.16(10) . . ?
N4 Fe1 S1 90.84(10) 3_666 . ?
N1 Fe1 S1 85.38(8) . . ?
N1 Fe1 S1 94.62(8) 3_666 . ?
N4 Fe1 S1 90.84(10) . 3_666 ?
N4 Fe1 S1 89.16(10) 3_666 3_666 ?
N1 Fe1 S1 94.63(8) . 3_666 ?
N1 Fe1 S1 85.37(8) 3_666 3_666 ?
S1 Fe1 S1 180.0 . 3_666 ?
C9 S1 Fe1 96.48(14) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C9 N2 C6 109.1(4) . . ?
C9 N2 C5 127.5(3) . . ?
C6 N2 C5 122.4(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C9 N3 C7 110.6(4) . . ?
C9 N3 C8 124.0(4) . . ?
C7 N3 C8 125.4(4) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C10 N4 Fe1 157.4(3) . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 N2 117.6(3) . . ?
C4 C5 N2 118.8(4) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 N3 107.4(4) . . ?
C6 C7 H7 126.3 . . ?
N3 C7 H7 126.3 . . ?
C7 C6 N2 107.5(4) . . ?
C7 C6 H6 126.3 . . ?
N2 C6 H6 126.3 . . ?
N3 C9 N2 105.4(4) . . ?
N3 C9 S1 126.0(3) . . ?
N2 C9 S1 128.6(3) . . ?
N4 C10 Se1 179.3(4) . . ?
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 C10 1.776(5) . ?
N1 C5 1.330(5) . ?
N1 C1 1.354(5) . ?
N1 Fe1 2.249(3) . ?
Fe1 N4 2.128(4) . ?
Fe1 N4 2.128(4) 3_666 ?
Fe1 S1 2.4741(10) . ?
Fe1 S1 2.4741(10) 3_666 ?
S1 C9 1.687(4) . ?
C1 C2 1.361(6) . ?
C1 H1 0.9300 . ?
N2 C9 1.369(5) . ?
N2 C6 1.392(6) . ?
N2 C5 1.418(5) . ?
C2 C3 1.360(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
N3 C9 1.357(5) . ?
N3 C7 1.372(6) . ?
N3 C8 1.457(6) . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
N4 C10 1.152(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C6 1.340(7) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
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
C5 N1 C1 C2 1.4(6) . . . . ?
Fe1 N1 C1 C2 171.8(3) . . . . ?
N1 C1 C2 C3 -1.3(7) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C1 N1 C5 C4 -0.9(6) . . . . ?
Fe1 N1 C5 C4 -170.3(3) . . . . ?
C1 N1 C5 N2 -179.9(3) . . . . ?
Fe1 N1 C5 N2 10.8(5) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 N2 179.2(5) . . . . ?
C9 N2 C5 N1 -48.2(6) . . . . ?
C6 N2 C5 N1 143.8(4) . . . . ?
C9 N2 C5 C4 132.8(5) . . . . ?
C6 N2 C5 C4 -35.2(6) . . . . ?
C9 N3 C7 C6 0.0(6) . . . . ?
C8 N3 C7 C6 -179.5(5) . . . . ?
N3 C7 C6 N2 -0.5(6) . . . . ?
C9 N2 C6 C7 0.7(6) . . . . ?
C5 N2 C6 C7 170.7(4) . . . . ?
C7 N3 C9 N2 0.4(5) . . . . ?
C8 N3 C9 N2 180.0(4) . . . . ?
C7 N3 C9 S1 -179.3(4) . . . . ?
C8 N3 C9 S1 0.3(6) . . . . ?
C6 N2 C9 N3 -0.7(5) . . . . ?
C5 N2 C9 N3 -170.0(4) . . . . ?
C6 N2 C9 S1 179.0(4) . . . . ?
C5 N2 C9 S1 9.7(6) . . . . ?
Fe1 S1 C9 N3 -135.7(4) . . . . ?
Fe1 S1 C9 N2 44.7(4) . . . . ?
