#------------------------------------------------------------------------------
#$Date: 2022-07-01 02:56:48 +0100 (Fri, 01 Jul 2022) $
#$Revision: 276466 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244120.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_2244120
loop_
_publ_author_name
'Ceglarska, Magdalena'
'Krebs, Christoph'
'N\"ather, Christian'
_publ_section_title
;
Syntheses, crystal structures and properties of
tetrakis(3-methylpyridine-\kN)bis(isothiocyanato-\kN)manganese(II)
and
tetrakis(3-methylpyridine-\kN)bis(isothiocyanato-\kN)iron(II)
;
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 755
_journal_page_last 760
_journal_paper_doi 10.1107/S2056989022006491
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Fe (N C S)2 (C6 H7 N)4]'
_chemical_formula_moiety 'C26 H28 Fe N6 S2'
_chemical_formula_sum 'C26 H28 Fe N6 S2'
_chemical_formula_weight 544.51
_chemical_name_systematic
Tetrakis(3-methylpyridine-\kN)bis(isothiocyanato-\kN)iron(II)
_space_group_crystal_system orthorhombic
_space_group_IT_number 60
_space_group_name_Hall '-P 2n 2ab'
_space_group_name_H-M_alt 'P b c n'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.37330(10)
_cell_length_b 8.94119(5)
_cell_length_c 17.24862(10)
_cell_measurement_reflns_used 17643
_cell_measurement_temperature 99.99(10)
_cell_measurement_theta_max 79.3300
_cell_measurement_theta_min 2.5960
_cell_volume 2679.37(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 99.99(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0200
_diffrn_reflns_av_unetI/netI 0.0083
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 22225
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 79.767
_diffrn_reflns_theta_min 5.092
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 6.171
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.55469
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour 'intense colourless'
_exptl_crystal_density_diffrn 1.350
_exptl_crystal_description prism
_exptl_crystal_F_000 1136
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.393
_refine_diff_density_min -0.284
_refine_ls_extinction_coef 0.00049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.056
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 163
_refine_ls_number_reflns 2875
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.056
_refine_ls_R_factor_all 0.0261
_refine_ls_R_factor_gt 0.0256
_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^)+(0.0401P)^2^+1.5203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0723
_refine_ls_wR_factor_ref 0.0728
_reflns_number_gt 2804
_reflns_number_total 2875
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8024sup1.cif
_cod_data_source_block 2
_cod_database_code 2244120
_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_hkl_file
;
0 0 1 0.08 0.04
0 0 -2 3177.19 32.65
0 0 2 3202.04 32.72
0 0 -3 0.57 0.10
0 0 -3 0.66 0.18
0 0 -4 2371.77 24.52
0 0 -4 2432.54 24.73
0 0 4 2373.95 24.66
0 0 -5 0.33 0.14
0 0 -5 0.78 0.29
0 0 5 0.65 0.23
0 0 -6 340.03 3.66
0 0 6 330.44 3.88
0 0 7 0.22 0.32
0 0 -7 0.08 0.17
0 0 -7 0.16 0.20
0 0 -8 226.28 2.99
0 0 -8 223.95 2.54
0 0 9 0.06 0.42
0 0 -9 0.86 0.59
0 0 -10 929.13 9.98
0 0 10 831.81 9.63
0 0 -11 1.85 0.33
0 0 -11 0.76 0.78
0 0 -12 722.09 7.67
0 0 -12 742.10 8.78
0 0 -13 0.05 0.44
0 0 -13 -0.04 0.95
0 0 13 -0.11 0.84
0 0 14 1689.82 18.03
0 0 -14 1575.20 16.77
0 0 14 1575.53 16.78
0 0 -14 1697.57 18.23
0 0 -14 1708.89 16.85
0 0 -14 1604.07 16.81
0 0 -15 0.53 1.06
0 0 -15 -0.23 0.46
0 0 15 0.41 0.49
0 0 15 -0.54 1.00
0 0 -15 0.44 0.53
0 0 16 112.48 1.46
0 0 -16 107.14 1.43
0 0 -17 0.53 0.47
0 0 -18 57.36 0.88
0 0 -19 -0.06 0.36
0 0 -20 106.39 1.34
0 0 -21 0.26 0.30
0 0 -22 180.08 1.91
0 -1 0 0.03 0.06
0 -1 0 0.06 0.11
0 -1 1 0.17 0.08
0 -1 -1 0.08 0.11
0 -1 -1 0.35 0.07
0 -1 1 0.39 0.11
0 -1 -2 0.29 0.14
0 1 2 0.07 0.07
0 -1 2 0.19 0.16
0 -1 -2 0.38 0.12
0 1 2 0.13 0.09
0 -1 -2 0.16 0.12
0 -1 2 0.12 0.12
0 -1 -3 0.31 0.16
0 1 3 0.21 0.09
0 -1 3 0.02 0.20
0 -1 -3 0.15 0.17
0 1 3 0.08 0.16
0 1 3 0.04 0.13
0 -1 -3 0.21 0.12
0 -1 3 0.22 0.13
0 -1 -4 0.23 0.21
0 -1 4 0.18 0.25
0 1 4 0.28 0.12
0 -1 -4 0.63 0.23
0 1 4 0.08 0.23
0 -1 4 0.96 0.15
0 -1 5 0.03 0.30
0 1 -5 0.16 0.29
0 -1 -5 -0.04 0.27
0 -1 -5 0.27 0.21
0 1 -5 0.40 0.07
0 1 5 -0.01 0.26
0 1 6 0.17 0.20
0 -1 6 0.22 0.35
0 1 -6 0.92 0.36
0 -1 -6 0.30 0.24
0 1 6 0.15 0.32
0 1 7 0.52 0.25
0 -1 7 0.16 0.39
0 1 -7 0.38 0.44
0 -1 -7 0.09 0.42
0 -1 -7 -0.08 0.28
0 -1 -8 0.32 0.30
0 -1 8 0.38 0.47
0 1 8 0.86 0.29
0 -1 -8 2.16 0.54
0 1 -8 1.85 0.54
0 -1 9 1.29 0.51
0 1 9 1.56 0.35
0 -1 -9 0.09 0.60
0 1 -9 0.22 0.58
0 -1 -10 0.32 0.31
0 1 -10 0.14 0.35
0 -1 10 0.35 0.59
0 1 -10 1.26 0.71
0 -1 -11 0.78 0.36
0 1 -11 0.27 0.32
0 1 -11 0.20 0.77
0 -1 12 0.40 0.75
0 1 12 0.54 0.76
0 -1 12 0.21 0.46
0 -1 -12 0.58 0.42
0 1 -12 0.31 0.91
0 -1 13 -0.09 0.90
0 1 13 -0.24 0.90
0 -1 -13 -0.19 0.96
0 1 -13 -0.49 0.95
0 -1 13 0.03 0.53
0 -1 -13 0.05 0.49
0 1 -13 0.09 0.39
0 1 -14 0.55 0.47
0 -1 -14 0.40 1.06
0 1 -14 0.87 1.03
0 1 -14 0.03 0.49
0 -1 -14 0.57 0.46
0 -1 14 0.64 0.47
0 1 14 0.11 0.41
0 -1 -14 0.96 0.48
0 -1 14 0.49 0.59
0 -1 14 -0.34 0.95
0 1 14 0.56 0.97
0 1 -15 -0.34 1.06
0 -1 -15 -0.89 1.09
0 -1 -15 0.22 0.49
0 -1 15 0.47 0.52
0 1 15 0.42 0.46
0 1 -15 0.31 0.53
0 1 15 0.83 1.00
0 -1 15 -0.20 0.96
0 -1 15 0.17 0.66
0 -1 16 0.07 0.55
0 1 16 0.08 0.50
0 1 16 0.67 0.65
0 -1 16 0.14 0.64
0 -1 -16 0.63 0.54
0 1 17 -0.05 0.63
0 -1 17 0.61 0.62
0 -1 -17 0.60 0.53
0 1 18 -0.36 0.61
0 -1 18 0.37 0.55
0 -1 -18 0.07 0.57
0 -1 -18 0.19 0.47
0 1 19 0.24 0.50
0 -1 19 0.58 0.47
0 -1 -19 0.64 0.53
0 -1 -19 0.29 0.40
0 1 20 0.21 0.40
0 -1 20 0.16 0.37
0 1 -20 -0.05 0.41
0 -1 -20 0.49 0.42
0 -1 -20 -0.07 0.30
0 1 -21 0.16 0.29
0 -1 -21 0.16 0.30
0 -2 0 1857.37 19.22
0 -2 0 1864.51 19.35
0 2 -1 1353.37 13.60
0 -2 1 1328.29 13.67
0 -2 1 1311.06 13.64
0 -2 1 1322.62 13.74
0 -2 1 1284.01 13.47
0 2 1 1318.49 13.47
0 -2 -2 6608.68 67.60
0 2 -2 6401.18 67.74
0 -2 2 6750.70 67.82
0 -2 -2 6917.70 67.67
0 -2 -2 6221.21 67.79
0 -2 -2 6703.58 67.79
0 -2 2 6398.59 67.82
0 -2 -3 218.67 2.40
0 2 3 219.20 2.47
0 2 -3 222.77 2.57
0 2 3 222.25 2.40
0 -2 -3 219.57 2.51
0 -2 -3 213.75 2.59
0 -2 -3 218.55 2.53
0 -2 3 217.54 2.58
0 -2 -4 185.13 2.11
0 2 -4 185.24 2.28
0 2 4 184.75 2.23
0 2 4 185.73 2.16
0 -2 -4 189.88 2.24
0 -2 4 185.99 2.38
0 -2 -4 182.48 2.29
0 -2 4 184.01 2.23
0 -2 -4 185.24 2.18
0 -2 -5 231.04 2.61
0 -2 -5 233.09 2.78
0 -2 5 224.32 2.90
0 -2 5 224.82 2.66
0 -2 -5 226.95 2.76
0 2 -5 228.74 2.78
0 2 5 224.00 2.75
0 2 6 4991.13 51.11
0 -2 -6 4955.16 51.08
0 -2 6 4872.10 51.29
0 2 -6 4998.19 51.15
0 -2 -6 4888.27 51.15
0 2 7 3.58 0.46
0 -2 -7 3.96 0.43
0 -2 7 3.61 0.57
0 2 -7 4.42 0.52
0 -2 -7 4.70 0.51
0 2 8 1219.24 13.38
0 -2 -8 1261.70 13.27
0 -2 -8 1240.55 13.49
0 -2 8 1193.48 13.56
0 2 -8 1270.35 13.50
0 2 9 112.05 1.90
0 -2 -9 115.64 1.74
0 -2 -9 114.51 2.00
0 2 -9 114.40 1.97
0 -2 10 414.66 4.51
0 -2 10 403.39 5.32
0 2 -10 433.82 5.31
0 -2 -10 425.18 5.34
0 2 -11 7.84 0.62
0 2 -11 7.71 0.90
0 -2 -11 8.14 0.90
0 -2 11 7.97 0.45
0 2 11 7.07 0.84
0 -2 11 7.02 0.79
0 -2 -11 7.55 0.46
0 -2 -12 216.87 3.51
0 2 -12 222.25 3.51
0 -2 12 219.37 2.60
0 -2 -12 215.72 2.58
0 -2 12 236.50 3.43
0 2 12 236.84 3.48
0 -2 -13 3.91 0.49
0 2 -13 4.27 1.03
0 -2 -13 4.53 1.03
0 -2 13 5.32 0.94
0 2 13 5.38 0.97
0 2 -13 3.92 0.48
0 -2 13 5.70 0.57
0 -2 14 76.87 1.21
0 2 -14 70.10 1.11
0 -2 -14 71.52 1.10
0 -2 14 70.18 1.08
0 2 -14 72.15 2.01
0 -2 -14 77.16 2.08
0 2 14 69.91 1.87
0 -2 14 71.14 1.83
0 -2 -15 1.77 0.53
0 -2 -15 1.57 0.60
0 -2 15 1.43 0.55
0 -2 15 1.25 0.62
0 2 -15 1.83 0.56
0 -2 -16 1043.74 11.10
0 -2 -16 1036.08 11.05
0 2 16 1069.73 11.11
0 -2 16 1081.99 11.13
0 -2 16 1033.02 11.04
0 -2 -17 3.24 0.65
0 -2 17 4.15 0.60
0 2 17 4.06 0.62
0 -2 -17 4.17 0.57
0 -2 -18 26.03 0.75
0 -2 -18 25.74 0.66
0 2 18 26.83 0.72
0 -2 18 26.43 0.71
0 -2 -19 42.91 0.81
0 -2 -19 43.11 0.73
0 2 19 43.82 0.80
0 -2 19 42.45 0.76
0 2 20 261.59 2.82
0 -2 20 251.02 2.80
0 -2 20 249.05 2.80
0 -2 -20 263.00 2.82
0 2 -21 5.96 0.29
0 -2 -21 6.38 0.29
0 -3 0 0.24 0.36
0 -3 0 -0.05 0.29
0 3 -1 0.02 0.19
0 -3 1 -0.08 0.36
0 3 -2 -0.07 0.20
0 3 -2 0.08 0.27
0 -3 2 0.46 0.31
0 -3 -2 -0.09 0.34
0 -3 2 0.05 0.36
0 3 2 0.35 0.10
0 -3 2 0.11 0.10
0 -3 -2 0.28 0.33
0 3 -3 -0.11 0.31
0 -3 3 0.68 0.36
0 -3 -3 1.20 0.35
0 -3 3 0.67 0.18
0 -3 3 1.93 0.41
0 3 3 1.60 0.21
0 -3 -3 0.15 0.36
0 -3 -4 0.01 0.42
0 3 -4 -0.02 0.36
0 3 4 0.24 0.25
0 -3 4 -0.04 0.41
0 3 4 0.16 0.18
0 -3 -4 0.57 0.35
0 3 4 0.25 0.25
0 -3 4 1.60 0.26
0 -3 4 0.60 0.39
0 -3 -4 0.57 0.17
0 -3 -4 0.19 0.26
0 3 -5 0.15 0.41
0 3 5 0.31 0.27
0 3 5 0.45 0.35
0 -3 -5 0.23 0.19
0 -3 -5 0.38 0.32
0 -3 -5 0.12 0.44
0 -3 5 0.62 0.38
0 -3 -5 0.22 0.32
0 -3 -6 1.15 0.51
0 3 -6 0.44 0.39
0 -3 -6 0.20 0.41
0 -3 -6 0.13 0.23
0 3 6 0.08 0.42
0 3 -6 -0.37 0.48
0 3 7 0.11 0.43
0 3 -7 0.35 0.43
0 -3 -7 0.26 0.26
0 -3 -7 0.12 0.46
0 -3 -7 -0.11 0.49
0 -3 7 0.25 0.63
0 3 8 1.08 0.54
0 -3 8 0.58 0.72
0 -3 -8 -0.40 0.52
0 3 -8 1.21 0.54
0 -3 -8 0.01 0.31
0 -3 -8 0.27 0.56
0 -3 9 -0.14 0.33
0 -3 -9 -0.18 0.59
0 -3 -9 -0.15 0.63
0 3 -9 0.92 0.61
0 -3 9 0.24 0.76
0 -3 -9 0.44 0.32
0 3 9 1.25 0.61
0 3 9 0.23 0.57
0 -3 9 -0.02 0.54
0 3 -10 0.42 0.71
0 -3 -10 -0.02 0.71
0 -3 -10 -0.11 0.38
0 -3 10 0.45 0.36
0 -3 10 0.98 0.68
0 3 10 1.27 0.71
0 -3 -11 -0.15 0.79
0 3 -11 0.02 0.78
0 -3 11 0.38 0.44
0 -3 11 3.29 0.78
0 3 11 2.74 0.81
0 3 -12 1.93 0.90
0 -3 -12 -0.57 0.89
0 3 12 -0.23 0.83
0 -3 12 -0.42 0.79
0 -3 12 -0.05 0.47
0 3 -12 0.24 0.63
0 -3 -13 0.52 0.46
0 3 -13 -0.36 0.94
0 -3 -13 -0.91 1.01
0 -3 -13 0.46 0.52
0 -3 -13 0.20 0.59
0 3 13 0.25 0.85
0 -3 13 0.69 0.82
0 -3 13 0.01 0.47
0 -3 13 -0.19 0.53
0 3 -14 0.35 0.94
0 -3 -14 0.37 0.97
0 -3 -14 -0.12 0.59
0 -3 -14 -0.24 0.62
0 -3 14 2.60 0.92
0 3 14 2.71 0.93
0 -3 14 0.15 0.53
0 3 -14 0.21 0.53
0 -3 14 0.27 0.59
0 -3 -15 0.25 0.65
0 -3 -15 0.63 0.61
0 -3 15 -0.24 0.57
0 -3 15 0.23 0.57
0 3 -15 0.30 0.54
0 -3 -16 0.17 0.62
0 3 16 0.14 0.60
0 -3 16 0.61 0.59
0 -3 -16 0.43 0.65
0 -3 17 0.65 0.53
0 3 17 0.07 0.52
0 -3 -17 -0.17 0.57
0 -3 17 0.07 0.55
0 -3 -17 0.21 0.58
0 3 18 0.47 0.48
0 -3 18 0.32 0.45
0 -3 -18 0.45 0.49
0 -3 18 -0.09 0.46
0 -3 -18 0.11 0.55
0 3 19 0.21 0.39
0 -3 19 0.38 0.34
0 -3 19 -0.03 0.37
0 -3 -19 0.07 0.40
0 -3 -19 -0.35 0.46
0 -3 -20 0.48 0.34
0 -3 20 0.11 0.28
0 3 -21 0.18 0.18
0 -3 -21 0.27 0.19
0 -4 0 1357.10 14.66
0 4 0 1359.04 14.28
0 -4 -1 353.04 4.28
0 4 -1 356.89 4.05
0 -4 -2 34.30 0.92
0 -4 2 36.30 0.98
0 -4 -3 59.26 1.26
0 4 -3 60.95 1.15
0 -4 -3 62.70 1.23
0 -4 3 59.59 1.30
0 4 4 2165.15 22.39
0 -4 -4 2106.46 22.81
0 -4 4 2249.81 22.91
0 -4 -4 2150.88 22.71
0 4 4 2179.16 22.49
0 4 -4 2076.99 22.67
0 -4 -5 1448.37 15.82
0 4 5 1456.02 15.54
0 4 -5 1466.23 15.68
0 -4 5 1429.83 15.33
0 -4 5 1469.35 15.79
0 4 -6 72.59 1.28
0 -4 -6 77.94 1.57
0 4 -6 75.59 1.46
0 4 6 71.24 1.18
0 4 6 69.53 1.35
0 -4 6 77.05 1.23
0 4 7 131.89 2.02
0 4 -7 123.75 1.95
0 -4 -7 134.41 2.22
0 -4 7 126.06 1.57
0 -4 7 141.95 1.94
0 4 8 138.90 2.43
0 4 -8 134.61 2.35
0 -4 8 149.72 2.33
0 -4 -8 149.73 2.58
0 4 9 64.66 1.48
0 -4 -9 64.14 1.50
0 -4 9 64.55 0.94
0 -4 9 63.93 0.99
0 -4 -10 275.26 3.90
0 -4 10 276.90 3.10
0 -4 10 270.46 3.14
0 -4 11 31.42 0.69
0 -4 11 33.13 0.76
0 4 -12 19.89 1.03
0 -4 12 23.96 0.63
0 -4 -12 20.87 0.72
0 -4 -12 22.68 0.64
0 -4 12 23.13 0.71
0 4 -12 27.57 0.67
0 -4 12 26.06 0.67
0 -4 13 56.75 0.94
0 -4 -13 49.31 0.91
0 -4 13 53.30 1.01
0 -4 -13 53.06 1.01
0 4 -13 49.82 0.93
0 -4 13 52.58 0.95
0 -4 -14 537.97 5.90
0 -4 14 542.94 5.89
0 -4 -14 538.04 5.86
0 4 -14 529.99 5.81
0 -4 14 547.06 5.85
0 -4 -15 156.93 2.01
0 -4 15 155.42 1.98
0 -4 -15 154.33 1.94
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10 -1 -12 171.81 2.12
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10 -1 -12 175.68 2.16
-10 -1 -12 174.95 2.09
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10 -1 -15 238.89 2.68
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19 4 1 1.15 0.34
19 -4 1 0.34 0.41
-19 4 -1 0.94 0.30
-19 4 1 0.88 0.31
19 4 -2 61.91 0.83
19 -4 2 66.08 0.90
19 -4 -2 66.28 0.88
-19 4 -2 60.90 0.86
-19 4 2 56.72 0.80
19 4 -3 59.75 0.80
-19 4 3 56.50 0.76
19 -4 3 61.74 0.85
19 -4 -3 63.69 0.83
-19 4 -3 58.19 0.83
19 4 -4 7.26 0.31
19 -4 4 7.22 0.33
-19 4 -4 7.36 0.35
-19 4 4 5.99 0.27
19 -4 4 6.90 0.35
19 -4 -4 7.03 0.33
-19 4 -5 88.55 1.01
19 -4 5 89.00 0.96
-19 4 -6 66.00 0.82
19 -4 6 62.06 0.80
-19 4 -7 0.96 0.21
19 -4 7 0.91 0.20
19 -4 8 6.13 0.20
-19 -4 -8 8.40 0.21
19 -5 0 22.14 0.45
19 -5 0 21.78 0.46
19 -5 1 10.42 0.35
19 -5 1 9.96 0.36
19 -5 -2 83.51 1.01
19 -5 2 84.53 1.02
19 -5 -2 84.53 1.01
19 -5 3 7.38 0.29
19 -5 -3 8.02 0.29
19 -5 -3 7.68 0.29
19 -5 -4 88.67 0.98
19 -5 4 88.99 0.98
-19 -5 -5 1.46 0.17
20 0 0 194.07 2.20
-20 0 0 192.93 2.22
-20 0 0 193.81 2.24
20 0 1 -0.07 0.37
20 0 -1 -0.05 0.35
-20 0 -1 0.02 0.43
-20 0 1 0.57 0.43
-20 0 1 0.19 0.44
20 0 2 62.42 0.90
20 0 -2 62.59 0.89
-20 0 -2 64.27 0.92
-20 0 2 61.25 0.92
-20 0 2 62.91 0.94
20 0 3 -0.24 0.37
-20 0 3 -0.04 0.42
-20 0 -3 0.10 0.39
-20 0 3 0.60 0.41
-20 0 4 85.13 1.14
20 0 4 85.54 1.12
-20 0 4 87.21 1.15
-20 0 -4 87.32 1.11
-20 0 5 -0.04 0.37
20 0 5 0.13 0.33
-20 0 5 0.22 0.37
-20 0 -5 0.26 0.33
-20 0 -6 79.21 0.98
-20 0 6 82.18 1.02
-20 0 6 80.76 1.02
-20 0 7 0.06 0.28
-20 0 8 56.69 0.73
-20 0 9 0.05 0.17
20 1 0 0.47 0.35
20 -1 0 0.18 0.37
-20 -1 0 0.07 0.39
-20 1 0 0.23 0.43
20 1 0 0.28 0.31
20 1 1 1.52 0.37
20 -1 1 1.39 0.38
20 1 -1 1.55 0.36
20 -1 -1 1.60 0.38
-20 1 1 1.12 0.43
-20 -1 1 1.43 0.42
-20 -1 -1 1.71 0.39
-20 1 -1 1.77 0.45
-20 -1 1 1.12 0.39
-20 1 1 1.30 0.44
20 1 -1 1.67 0.33
20 1 2 0.66 0.36
20 -1 2 1.03 0.35
-20 -1 -2 1.64 0.38
-20 1 -2 1.24 0.43
-20 -1 2 1.30 0.39
-20 1 2 0.91 0.43
20 1 -2 1.47 0.32
-20 1 2 1.36 0.41
-20 -1 2 1.43 0.41
20 1 3 29.35 0.56
20 -1 3 28.17 0.57
-20 1 3 29.01 0.60
-20 -1 3 28.06 0.59
20 1 -3 27.82 0.52
-20 -1 -3 27.14 0.56
-20 -1 3 27.53 0.56
-20 1 3 28.23 0.61
-20 1 -4 3.03 0.40
-20 1 4 3.82 0.42
-20 -1 4 2.90 0.37
20 -1 4 3.26 0.40
-20 1 4 3.16 0.40
-20 -1 4 3.38 0.39
20 1 4 2.80 0.35
20 -1 4 3.07 0.36
20 1 -4 3.44 0.31
-20 1 -5 24.33 0.51
-20 -1 5 24.27 0.49
-20 1 5 23.62 0.53
20 -1 5 21.92 0.47
20 -1 -5 22.73 0.44
-20 1 5 24.12 0.51
-20 -1 5 22.59 0.51
20 1 5 24.08 0.49
20 -1 5 24.46 0.50
20 1 -5 22.38 0.44
-20 -1 6 11.07 0.35
-20 1 6 10.81 0.40
-20 1 6 11.76 0.38
-20 -1 6 11.25 0.37
20 1 6 11.44 0.36
20 -1 6 11.49 0.37
-20 1 -6 11.73 0.38
-20 -1 7 7.89 0.30
-20 1 7 8.61 0.33
-20 1 7 8.83 0.32
-20 -1 7 8.79 0.32
-20 1 -7 8.31 0.33
-20 -1 8 3.54 0.20
-20 1 8 3.84 0.24
-20 1 8 3.53 0.23
-20 -1 8 3.45 0.23
-20 1 -8 3.43 0.24
-20 -1 9 0.54 0.14
-20 1 9 0.59 0.14
-20 1 9 0.62 0.15
20 2 0 135.80 1.61
20 -2 0 142.34 1.61
20 2 0 136.16 1.61
-20 2 0 136.27 1.65
20 -2 0 143.88 1.68
20 2 1 20.59 0.46
20 -2 1 19.37 0.47
20 2 1 19.73 0.47
20 2 -1 20.33 0.47
-20 2 -1 20.07 0.53
-20 2 1 20.87 0.52
20 -2 1 20.20 0.57
-20 2 -2 38.03 0.69
-20 2 2 38.32 0.68
20 -2 2 40.72 0.71
20 -2 -2 40.45 0.69
-20 2 2 38.18 0.66
-20 -2 2 38.28 0.64
20 2 2 40.21 0.62
20 -2 2 40.25 0.63
20 2 -2 37.43 0.62
20 2 2 38.91 0.63
-20 2 -3 6.80 0.42
-20 2 -3 7.50 0.43
-20 2 3 7.02 0.41
20 -2 3 7.59 0.42
20 -2 -3 6.87 0.41
-20 2 3 7.04 0.39
-20 -2 3 7.22 0.37
20 2 3 7.42 0.35
20 -2 3 7.84 0.36
20 2 -3 7.32 0.35
20 2 3 6.93 0.34
-20 2 -4 113.88 1.39
-20 2 4 113.78 1.38
20 -2 4 117.43 1.37
20 -2 -4 116.72 1.35
20 2 4 115.85 1.35
20 -2 4 113.18 1.36
20 2 -4 116.03 1.35
-20 2 4 113.89 1.36
-20 -2 4 112.62 1.35
20 -2 5 2.94 0.26
-20 2 5 3.23 0.29
-20 -2 5 3.06 0.30
-20 2 5 2.96 0.32
20 2 -5 2.68 0.27
-20 2 6 49.86 0.66
-20 -2 6 48.78 0.66
-20 2 6 50.43 0.68
-20 2 7 11.24 0.26
-20 -2 7 11.94 0.26
-20 2 7 11.33 0.30
-20 2 8 95.12 0.92
20 -2 8 69.11 0.90
20 -3 0 0.51 0.38
-20 3 0 0.24 0.32
20 3 0 0.20 0.29
20 3 1 14.54 0.39
20 3 -1 13.93 0.38
-20 3 -1 14.18 0.42
-20 3 1 14.62 0.41
20 -3 2 3.04 0.36
20 -3 -2 3.21 0.35
20 3 -2 3.25 0.30
20 3 2 3.18 0.30
-20 3 2 2.93 0.33
-20 3 -2 2.98 0.36
-20 3 3 3.21 0.31
20 -3 3 3.67 0.34
20 -3 -3 3.57 0.33
-20 3 -3 3.51 0.35
-20 3 4 1.02 0.24
-20 3 -4 1.30 0.30
20 -3 4 1.11 0.26
20 -3 -4 1.28 0.26
-20 3 5 6.45 0.24
20 -3 5 4.97 0.22
20 -3 5 4.54 0.21
-20 3 -5 5.97 0.32
-20 3 -6 11.64 0.30
-20 3 6 9.24 0.22
-20 3 -7 1.87 0.20
20 -4 0 119.72 1.29
20 -4 0 112.99 1.28
20 -4 1 1.86 0.29
20 -4 1 1.44 0.28
-20 4 1 1.79 0.22
-20 4 -1 1.57 0.24
20 -4 2 69.94 0.82
20 -4 -2 69.07 0.81
20 -4 2 65.91 0.81
20 -4 -2 68.12 0.80
-20 4 -2 60.50 0.78
20 -4 3 29.71 0.44
20 -4 -3 29.93 0.43
-20 4 -3 27.40 0.42
20 -4 3 27.10 0.43
20 -4 -3 27.93 0.43
-20 4 -4 25.00 0.38
-21 0 0 0.28 0.31
21 0 0 0.48 0.28
-21 0 -1 0.23 0.31
-21 0 1 0.38 0.31
21 0 1 0.17 0.29
-21 0 -2 1.46 0.28
-21 0 -2 1.52 0.31
-21 0 2 1.03 0.30
21 0 2 1.00 0.29
-21 0 -3 0.18 0.26
-21 0 3 0.13 0.29
-21 0 3 0.09 0.28
-21 0 4 6.49 0.31
-21 0 4 6.44 0.30
21 0 -4 6.20 0.26
21 0 4 6.18 0.27
-21 0 5 0.11 0.24
-21 0 5 0.04 0.22
-21 0 6 0.13 0.18
-21 0 6 0.24 0.18
-21 0 7 -0.05 0.13
21 -1 0 11.52 0.42
-21 -1 0 10.86 0.34
-21 1 0 11.51 0.39
21 -1 1 85.66 1.07
-21 -1 -1 83.18 1.01
-21 1 -1 83.05 1.05
-21 -1 1 84.88 1.01
-21 1 1 85.16 1.06
21 -1 -2 36.29 0.56
21 -1 2 36.64 0.58
-21 1 2 35.18 0.56
21 -1 -3 99.50 1.19
-21 1 -3 101.04 1.20
-21 -1 3 100.19 1.17
-21 1 3 102.37 1.21
-21 1 4 38.61 0.54
-21 -1 4 37.31 0.54
21 -1 4 36.18 0.51
21 -1 -4 34.16 0.51
-21 1 -4 37.90 0.55
-21 -1 4 34.56 0.51
-21 1 4 37.93 0.55
-21 1 -5 34.57 0.50
-21 -1 5 33.26 0.46
-21 1 5 34.98 0.50
-21 1 5 32.51 0.49
-21 -1 6 46.84 0.57
-21 1 6 45.18 0.57
-21 2 0 0.23 0.29
21 -2 0 0.45 0.30
-21 2 -1 0.04 0.29
-21 2 -1 0.27 0.27
-21 2 1 0.28 0.27
21 -2 1 0.56 0.30
-21 2 -2 5.65 0.30
-21 2 2 5.27 0.29
21 -2 2 5.30 0.31
21 -2 -2 5.60 0.30
-21 2 -3 0.15 0.25
-21 2 3 0.13 0.24
21 -2 3 -0.06 0.25
21 -2 -3 -0.35 0.23
21 -2 4 14.52 0.28
21 -2 -4 14.75 0.28
-21 2 5 22.44 0.34
21 -3 0 347.23 3.56
-21 3 0 327.78 3.55
-21 3 -1 145.03 1.70
-21 3 1 152.26 1.69
21 -3 -2 23.85 0.37
-21 3 -2 24.35 0.38
21 -3 -3 18.67 0.30
21 -3 -3 19.08 0.30
22 0 0 18.06 0.32
22 0 1 0.10 0.17
-22 0 1 0.14 0.15
22 0 -2 241.49 2.54
22 -1 0 -0.03 0.17
22 1 0 -0.03 0.16
-22 1 0 0.03 0.14
-22 1 1 0.67 0.15
22 -1 1 0.74 0.16
22 1 1 0.51 0.16
-22 1 1 0.64 0.14
-22 1 2 7.17 0.18
TITL MC19_auto in Pbcn
REM Pbcn (#60, found as Pbna in cab setting)
CELL 1.54184 17.373345 8.941186 17.248616 90.0000 90.0000 90.0000
ZERR 4.00 0.000103 0.000053 0.000105 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y+1/2, z+1/2
SYMM -x, y,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N S Fe
UNIT 104.00 112.00 24.00 8.00 4.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 89447
_shelx_res_file
;
TITL [Mn(NCS)2(3-Methylpyridin)4] at pbcn in Pbcn
mc19.res
created by SHELXL-2016/6 at 16:00:41 on 07-Apr-2022
CELL 1.54184 17.3733 8.94119 17.24862 90 90 90
ZERR 4 0.0001 0.00005 0.0001 0 0 0
LATT 1
SYMM 0.5-X,0.5-Y,0.5+Z
SYMM -X,+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Fe N S
UNIT 104 112 4 24 8
EQIV $1 1-X,1-Y,1-Z
EQIV $2 1-X,+Y,1.5-Z
L.S. 10
PLAN 2
TEMP -173
HTAB C11 N1_$1
HTAB C15 S1_$2
HTAB C15 N1
BOND $H
HTAB
fmap 2 53
acta
REM
REM
REM
WGHT 0.040100 1.520300
EXTI 0.000490
FVAR 0.35779
FE1 3 0.500000 0.500000 0.500000 10.50000 0.01186 0.01149 =
0.01054 0.00100 0.00004 -0.00048
S1 5 0.382062 0.284521 0.725715 11.00000 0.03164 0.02224 =
0.01886 0.00403 0.00886 -0.00132
C1 1 0.431429 0.328071 0.648740 11.00000 0.01693 0.01210 =
0.01777 -0.00019 -0.00255 0.00062
N1 4 0.464536 0.361301 0.592321 11.00000 0.01741 0.01680 =
0.01594 0.00324 0.00023 -0.00051
N11 4 0.621418 0.407569 0.513756 11.00000 0.01486 0.01467 =
0.01515 -0.00155 -0.00130 0.00058
C11 1 0.679667 0.458125 0.469724 11.00000 0.01763 0.01680 =
0.01854 0.00023 -0.00039 0.00033
AFIX 43
H11 2 0.667825 0.526986 0.429511 11.00000 -1.20000
AFIX 0
C12 1 0.756254 0.416127 0.479215 11.00000 0.01572 0.01900 =
0.02273 -0.00264 0.00056 -0.00075
C13 1 0.772834 0.313604 0.537342 11.00000 0.01528 0.02282 =
0.02758 -0.00139 -0.00499 0.00268
AFIX 43
H13 2 0.824265 0.281211 0.545588 11.00000 -1.20000
AFIX 0
C14 1 0.713774 0.259044 0.583147 11.00000 0.02173 0.02181 =
0.02243 0.00360 -0.00454 0.00386
AFIX 43
H14 2 0.724078 0.188658 0.623079 11.00000 -1.20000
AFIX 0
C15 1 0.639262 0.308744 0.569847 11.00000 0.01849 0.01711 =
0.01679 0.00028 -0.00120 -0.00012
AFIX 43
H15 2 0.599047 0.271369 0.601743 11.00000 -1.20000
AFIX 0
C16 1 0.817544 0.483731 0.429107 11.00000 0.02092 0.03254 =
0.03192 0.00192 0.00596 -0.00012
AFIX 137
H16A 2 0.806439 0.461886 0.374566 11.00000 -1.50000
H16B 2 0.867663 0.441242 0.443056 11.00000 -1.50000
H16C 2 0.818606 0.592272 0.436935 11.00000 -1.50000
AFIX 0
N21 4 0.528723 0.678119 0.585335 11.00000 0.01525 0.01466 =
0.01553 -0.00115 0.00117 -0.00075
C21 1 0.568579 0.648782 0.650391 11.00000 0.01738 0.01599 =
0.01512 -0.00103 0.00062 -0.00114
AFIX 43
H21 2 0.580676 0.547467 0.661651 11.00000 -1.20000
AFIX 0
C22 1 0.593249 0.758518 0.702402 11.00000 0.02091 0.01943 =
0.01610 -0.00313 0.00186 -0.00363
C23 1 0.572437 0.905880 0.686318 11.00000 0.02648 0.01781 =
0.02224 -0.00603 0.00409 -0.00513
AFIX 43
H23 2 0.587559 0.984287 0.720223 11.00000 -1.20000
AFIX 0
C24 1 0.529577 0.937230 0.620593 11.00000 0.02412 0.01300 =
0.02747 -0.00083 0.00423 -0.00037
AFIX 43
H24 2 0.514030 1.036811 0.609476 11.00000 -1.20000
AFIX 0
C25 1 0.509708 0.820990 0.571264 11.00000 0.01737 0.01661 =
0.02051 0.00125 0.00083 0.00078
AFIX 43
H25 2 0.481440 0.843481 0.525582 11.00000 -1.20000
AFIX 0
C26 1 0.639581 0.717358 0.772824 11.00000 0.03525 0.02733 =
0.01976 -0.00438 -0.00653 -0.00398
AFIX 137
H26A 2 0.689042 0.769994 0.771510 11.00000 -1.50000
H26B 2 0.648640 0.609178 0.773221 11.00000 -1.50000
H26C 2 0.611273 0.746064 0.819661 11.00000 -1.50000
AFIX 0
HKLF 4
REM [Mn(NCS)2(3-Methylpyridin)4] at pbcn in Pbcn
REM R1 = 0.0256 for 2804 Fo > 4sig(Fo) and 0.0261 for all 2875 data
REM 163 parameters refined using 0 restraints
END
WGHT 0.0401 1.5203
REM Instructions for potential hydrogen bonds
HTAB C11 N1_$1
HTAB C15 S1_$2
HTAB C15 N1
REM Highest difference peak 0.393, deepest hole -0.284, 1-sigma level 0.047
Q1 1 0.7382 0.1442 0.6351 11.00000 0.05 0.39
Q2 1 0.5795 0.7023 0.6799 11.00000 0.05 0.32
;
_shelx_res_checksum 21293
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.500000 0.500000 0.500000 0.01130(10) Uani d 1 . .
S S1 0.38206(2) 0.28452(4) 0.72572(2) 0.02425(11) Uani d 1 . .
C C1 0.43143(7) 0.32807(13) 0.64874(7) 0.0156(2) Uani d 1 . .
N N1 0.46454(6) 0.36130(12) 0.59232(6) 0.0167(2) Uani d 1 . .
N N11 0.62142(6) 0.40757(12) 0.51376(6) 0.0149(2) Uani d 1 . .
C C11 0.67967(7) 0.45813(14) 0.46972(7) 0.0177(2) Uani d 1 . .
H H11 0.667825 0.526986 0.429511 0.021 Uiso calc 1 . .
C C12 0.75625(7) 0.41613(15) 0.47922(8) 0.0191(3) Uani d 1 . .
C C13 0.77283(7) 0.31360(15) 0.53734(8) 0.0219(3) Uani d 1 . .
H H13 0.824265 0.281211 0.545588 0.026 Uiso calc 1 . .
C C14 0.71377(8) 0.25904(15) 0.58315(8) 0.0220(3) Uani d 1 . .
H H14 0.724078 0.188658 0.623079 0.026 Uiso calc 1 . .
C C15 0.63926(7) 0.30874(14) 0.56985(7) 0.0175(2) Uani d 1 . .
H H15 0.599047 0.271369 0.601743 0.021 Uiso calc 1 . .
C C16 0.81754(8) 0.48373(17) 0.42911(10) 0.0285(3) Uani d 1 . .
H H16A 0.806439 0.461886 0.374566 0.043 Uiso calc 1 . .
H H16B 0.867663 0.441242 0.443056 0.043 Uiso calc 1 . .
H H16C 0.818606 0.592272 0.436935 0.043 Uiso calc 1 . .
N N21 0.52872(6) 0.67812(12) 0.58534(6) 0.0151(2) Uani d 1 . .
C C21 0.56858(7) 0.64878(14) 0.65039(7) 0.0162(2) Uani d 1 . .
H H21 0.580676 0.547467 0.661651 0.019 Uiso calc 1 . .
C C22 0.59325(8) 0.75852(15) 0.70240(7) 0.0188(3) Uani d 1 . .
C C23 0.57244(8) 0.90588(15) 0.68632(8) 0.0222(3) Uani d 1 . .
H H23 0.587559 0.984287 0.720223 0.027 Uiso calc 1 . .
C C24 0.52958(8) 0.93723(14) 0.62059(8) 0.0215(3) Uani d 1 . .
H H24 0.514030 1.036811 0.609476 0.026 Uiso calc 1 . .
C C25 0.50971(7) 0.82099(14) 0.57126(8) 0.0182(3) Uani d 1 . .
H H25 0.481440 0.843481 0.525582 0.022 Uiso calc 1 . .
C C26 0.63958(9) 0.71736(17) 0.77282(8) 0.0274(3) Uani d 1 . .
H H26A 0.689042 0.769994 0.771510 0.041 Uiso calc 1 . .
H H26B 0.648640 0.609178 0.773221 0.041 Uiso calc 1 . .
H H26C 0.611273 0.746064 0.819661 0.041 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01186(15) 0.01149(16) 0.01054(16) -0.00048(9) 0.00004(9) 0.00100(9)
S1 0.03164(19) 0.02224(18) 0.01886(17) -0.00132(13) 0.00886(13) 0.00403(12)
C1 0.0169(6) 0.0121(5) 0.0178(6) 0.0006(4) -0.0026(4) -0.0002(4)
N1 0.0174(5) 0.0168(5) 0.0159(5) -0.0005(4) 0.0002(4) 0.0032(4)
N11 0.0149(5) 0.0147(5) 0.0151(5) 0.0006(4) -0.0013(4) -0.0015(4)
C11 0.0176(6) 0.0168(6) 0.0185(6) 0.0003(5) -0.0004(5) 0.0002(5)
C12 0.0157(6) 0.0190(6) 0.0227(6) -0.0008(5) 0.0006(5) -0.0026(5)
C13 0.0153(6) 0.0228(6) 0.0276(7) 0.0027(5) -0.0050(5) -0.0014(5)
C14 0.0217(6) 0.0218(6) 0.0224(6) 0.0039(5) -0.0045(5) 0.0036(5)
C15 0.0185(6) 0.0171(6) 0.0168(6) -0.0001(5) -0.0012(5) 0.0003(5)
C16 0.0209(7) 0.0325(8) 0.0319(8) -0.0001(6) 0.0060(6) 0.0019(6)
N21 0.0153(5) 0.0147(5) 0.0155(5) -0.0007(4) 0.0012(4) -0.0012(4)
C21 0.0174(6) 0.0160(6) 0.0151(6) -0.0011(5) 0.0006(4) -0.0010(4)
C22 0.0209(6) 0.0194(6) 0.0161(6) -0.0036(5) 0.0019(5) -0.0031(5)
C23 0.0265(6) 0.0178(6) 0.0222(6) -0.0051(5) 0.0041(5) -0.0060(5)
C24 0.0241(6) 0.0130(6) 0.0275(7) -0.0004(5) 0.0042(5) -0.0008(5)
C25 0.0174(6) 0.0166(6) 0.0205(6) 0.0008(5) 0.0008(5) 0.0013(5)
C26 0.0352(8) 0.0273(8) 0.0198(7) -0.0040(6) -0.0065(6) -0.0044(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
N1 Fe1 N1 5_666 . 180.0 ?
N1 Fe1 N11 . 5_666 91.23(4) y
N1 Fe1 N11 . . 88.77(4) y
N1 Fe1 N11 5_666 5_666 88.77(4) ?
N1 Fe1 N11 5_666 . 91.23(4) ?
N1 Fe1 N21 5_666 . 90.75(4) y
N1 Fe1 N21 . 5_666 90.75(4) ?
N1 Fe1 N21 5_666 5_666 89.25(4) ?
N1 Fe1 N21 . . 89.25(4) y
N11 Fe1 N11 . 5_666 180.00(5) ?
N21 Fe1 N11 . . 89.03(4) y
N21 Fe1 N11 5_666 . 90.97(4) y
N21 Fe1 N11 . 5_666 90.97(4) ?
N21 Fe1 N11 5_666 5_666 89.03(4) ?
N21 Fe1 N21 . 5_666 180.00(4) ?
N1 C1 S1 . . 177.62(12) ?
C1 N1 Fe1 . . 157.12(10) y
C11 N11 Fe1 . . 121.10(8) ?
C11 N11 C15 . . 116.97(11) ?
C15 N11 Fe1 . . 121.75(8) ?
N11 C11 H11 . . 117.9 ?
N11 C11 C12 . . 124.24(12) ?
C12 C11 H11 . . 117.9 ?
C11 C12 C16 . . 120.16(12) ?
C13 C12 C11 . . 117.46(12) ?
C13 C12 C16 . . 122.36(12) ?
C12 C13 H13 . . 120.3 ?
C14 C13 C12 . . 119.41(12) ?
C14 C13 H13 . . 120.3 ?
C13 C14 H14 . . 120.5 ?
C13 C14 C15 . . 118.97(12) ?
C15 C14 H14 . . 120.5 ?
N11 C15 C14 . . 122.94(12) ?
N11 C15 H15 . . 118.5 ?
C14 C15 H15 . . 118.5 ?
C12 C16 H16A . . 109.5 ?
C12 C16 H16B . . 109.5 ?
C12 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C21 N21 Fe1 . . 121.87(8) ?
C25 N21 Fe1 . . 120.44(9) ?
C25 N21 C21 . . 117.62(11) ?
N21 C21 H21 . . 118.1 ?
N21 C21 C22 . . 123.85(12) ?
C22 C21 H21 . . 118.1 ?
C21 C22 C26 . . 120.76(12) ?
C23 C22 C21 . . 117.16(12) ?
C23 C22 C26 . . 122.08(12) ?
C22 C23 H23 . . 120.2 ?
C24 C23 C22 . . 119.58(12) ?
C24 C23 H23 . . 120.2 ?
C23 C24 H24 . . 120.5 ?
C23 C24 C25 . . 118.97(12) ?
C25 C24 H24 . . 120.5 ?
N21 C25 C24 . . 122.77(12) ?
N21 C25 H25 . . 118.6 ?
C24 C25 H25 . . 118.6 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 5_666 2.1103(10) ?
Fe1 N1 . 2.1103(10) y
Fe1 N11 5_666 2.2780(10) ?
Fe1 N11 . 2.2779(10) y
Fe1 N21 . 2.2253(10) y
Fe1 N21 5_666 2.2253(10) ?
S1 C1 . 1.6279(13) ?
C1 N1 . 1.1688(17) ?
N11 C11 . 1.3436(16) ?
N11 C15 . 1.3464(16) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.3922(18) ?
C12 C13 . 1.3887(19) ?
C12 C16 . 1.4987(19) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.3838(19) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.3878(18) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
N21 C21 . 1.3444(16) ?
N21 C25 . 1.3416(16) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.3968(17) ?
C22 C23 . 1.3942(19) ?
C22 C26 . 1.5030(19) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.385(2) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.3868(18) ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
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
C11 H11 N1 5_666 0.95 2.54 3.1668(16) 124
C15 H15 S1 3_656 0.95 3.00 3.5523(13) 119
C15 H15 N1 . 0.95 2.48 3.0961(16) 123
_cod_database_fobs_code 2244120