##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_1
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_journal_data_validation_number     ?
_journal_date_recd_electronic     2019-12-24
_journal_date_accepted     2020-01-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2020
_journal_volume     76
_journal_issue      2
_journal_page_first     288
_journal_page_last     293
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989020000870
_journal_coeditor_code     WM5536
_publ_contact_author_name     'Dr. Kittipong Chainok'
_publ_contact_author_address
;
Materials and Textile Technology
Faculty of Science and Technology
Thammasat University
Khlong Luang
Pathum Thani
12121
Thailand
;
_publ_contact_author_email     'kc@tu.ac.th'
_publ_contact_author_fax     '+66 2 564 4485'
_publ_contact_author_phone     '+66 86 339 5079'
_publ_section_title
;\
Crystal structures and Hirshfeld surface analysis of
trans-bis(thiocyanato-κN)bis{2,4,6-trimethyl-N-\
[(pyridin-2-yl)methylidene]aniline-κ²N,N'}manganese(II) and
trans-bis(thiocyanato-κN)bis{2,4,6-trimethyl-N-\
[(pyridin-2-yl)methylidene]aniline-κ²N,N'}nickel(II))
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Jittirattanakun, Siripak' .
;
Division of Chemistry
Faculty of Science and Technology
Thammasat University
Khlong Luang
Pathum Thani
12121
Thailand
;
    'Theppitak, Chatphorn' .
;
Division of Chemistry
Faculty of Science and Technology
Thammasat University
Khlong Luang
Pathum Thani
12121
Thailand
;
    'Wannarit, Nanthawat' .
;
Division of Chemistry
Faculty of Science and Technology
Thammasat University
Khlong Luang
Pathum Thani
12121
Thailand
;
    'Rotsut, Bachari' .
;
Wisetchaichan Tantiwittayapoom School
Wisetchaichan
Angthong
14110
Thailand
;
    'Chainok, Kittipong' .
;
Materials and Textile Technology
Faculty of Science and Technology
Thammasat University
Khlong Luang
Pathum Thani
12121
Thailand
;
_publ_section_synopsis
;
Each metal cation in the molecular structures of [Mn(NCS)₂(PM-TMA)₂]
(I) and [Ni(NCS)₂(PM-TMA)₂] (II) (PM-TMA is
2,4,6-trimethyl-N-[(pyridin-2-yl)methylidene]aniline) is situated on an
inversion centre and is in a distorted octahedral coordination by six N atoms.
;
_chemical_name_systematic
;\
trans-Bis(thiocyanato-κN)bis{2,4,6-trimethyl-N-\
[(pyridin-2-yl)methylidene]aniline-κ²N,N'}manganese(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H32 Mn N6 S2'
_chemical_formula_sum     'C32 H32 Mn N6 S2'
_chemical_formula_iupac     '[Mn (N C S)2 (C15 H16 N2)2]'
_chemical_formula_weight     619.69
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.5597(5)
_cell_length_b     9.0255(5)
_cell_length_c     10.7718(7)
_cell_angle_alpha     91.718(2)
_cell_angle_beta     109.830(2)
_cell_angle_gamma     95.080(2)
_cell_volume     778.16(8)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2271
_cell_measurement_theta_min     2.938
_cell_measurement_theta_max     25.801
_cell_measurement_temperature     296.0
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.322
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     323
_exptl_absorpt_coefficient_mu     0.590
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.6733
_exptl_absorpt_correction_T_max     0.7454
_diffrn_ambient_temperature     296.0
_diffrn_source     'sealed x-ray tube'
_diffrn_source_power     1.5
_diffrn_source_voltage     50.0
_diffrn_source_current     30.0
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_device     'four-circle KAPPA diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean     7.39
_diffrn_reflns_number     7594
_diffrn_reflns_av_R_equivalents     0.0433
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_theta_min     2.937
_diffrn_reflns_theta_max     26.393
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.969
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     3091
_reflns_number_gt     2326
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0699
_refine_ls_R_factor_gt     0.0438
_refine_ls_wR_factor_gt     0.0902
_refine_ls_wR_factor_ref     0.1001
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_restrained_S_all     1.017
_refine_ls_number_reflns     3091
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0454P)²+0.1287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.274
_refine_diff_density_min     -0.203
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'Mn' 'Mn' 0.3368 0.7283
                         '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'
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    Mn Mn1 0.500000 0.500000 0.500000 0.03059(16) Uani d 1 . .
    S S1 -0.00476(8) 0.21358(9) 0.19246(7) 0.0556(2) Uani d 1 . .
    N N1 0.2655(2) 0.3678(2) 0.3908(2) 0.0432(5) Uani d 1 . .
    N N2 0.3816(2) 0.71929(19) 0.47958(17) 0.0305(4) Uani d 1 . .
    N N3 0.4064(2) 0.5223(2) 0.67669(17) 0.0295(4) Uani d 1 . .
    C C1 0.1524(3) 0.3041(3) 0.3083(2) 0.0352(5) Uani d 1 . .
    C C2 0.3662(3) 0.8173(3) 0.3873(2) 0.0394(6) Uani d 1 . .
    H H2 0.403637 0.795727 0.317827 0.047 Uiso calc 1 . .
    C C3 0.2972(3) 0.9498(3) 0.3898(3) 0.0460(6) Uani d 1 . .
    H H3 0.286186 1.014330 0.322324 0.055 Uiso calc 1 . .
    C C4 0.2457(3) 0.9843(3) 0.4924(3) 0.0486(7) Uani d 1 . .
    H H4 0.200641 1.073625 0.496677 0.058 Uiso calc 1 . .
    C C5 0.2609(3) 0.8853(3) 0.5905(2) 0.0431(6) Uani d 1 . .
    H H5 0.226735 0.906801 0.661687 0.052 Uiso calc 1 . .
    C C6 0.3284(3) 0.7535(2) 0.5801(2) 0.0325(5) Uani d 1 . .
    C C7 0.3369(3) 0.6414(3) 0.6780(2) 0.0340(5) Uani d 1 . .
    H H7 0.290036 0.657904 0.742805 0.041 Uiso calc 1 . .
    C C8 0.3925(3) 0.4146(2) 0.7695(2) 0.0301(5) Uani d 1 . .
    C C9 0.2353(3) 0.3410(3) 0.7554(2) 0.0364(5) Uani d 1 . .
    C C10 0.2266(3) 0.2367(3) 0.8455(2) 0.0415(6) Uani d 1 . .
    H H10 0.123433 0.186156 0.836340 0.050 Uiso calc 1 . .
    C C11 0.3663(3) 0.2049(3) 0.9487(2) 0.0403(6) Uani d 1 . .
    C C12 0.5191(3) 0.2774(3) 0.9573(2) 0.0375(6) Uani d 1 . .
    H H12 0.614163 0.255307 1.024579 0.045 Uiso calc 1 . .
    C C13 0.5366(3) 0.3818(2) 0.8697(2) 0.0328(5) Uani d 1 . .
    C C14 0.0778(3) 0.3699(3) 0.6467(3) 0.0531(7) Uani d 1 . .
    H H14A 0.041645 0.462049 0.667966 0.080 Uiso calc 1 . .
    H H14B -0.007793 0.289925 0.637957 0.080 Uiso calc 1 . .
    H H14C 0.098935 0.376187 0.564940 0.080 Uiso calc 1 . .
    C C15 0.3481(4) 0.0982(3) 1.0500(3) 0.0573(8) Uani d 1 . .
    H H15A 0.456430 0.073952 1.103645 0.086 Uiso calc 1 . .
    H H15B 0.280474 0.008835 1.005464 0.086 Uiso calc 1 . .
    H H15C 0.295925 0.144197 1.105062 0.086 Uiso calc 1 . .
    C C16 0.7065(3) 0.4597(3) 0.8867(2) 0.0441(6) Uani d 1 . .
    H H16A 0.733250 0.440009 0.808518 0.066 Uiso calc 1 . .
    H H16B 0.788622 0.423560 0.961442 0.066 Uiso calc 1 . .
    H H16C 0.705757 0.565104 0.900840 0.066 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Mn1 N1 2_666 2.174(2) ?
    Mn1 N1 . 2.174(2) ?
    Mn1 N2 2_666 2.2856(17) ?
    Mn1 N2 . 2.2855(17) ?
    Mn1 N3 . 2.3118(17) ?
    Mn1 N3 2_666 2.3117(17) ?
    S1 C1 . 1.624(3) ?
    N1 C1 . 1.160(3) ?
    N2 C2 . 1.332(3) ?
    N2 C6 . 1.346(3) ?
    N3 C7 . 1.276(3) ?
    N3 C8 . 1.441(3) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.383(3) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.359(4) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.384(3) ?
    C5 H5 . 0.9300 ?
    C5 C6 . 1.386(3) ?
    C6 C7 . 1.471(3) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.404(3) ?
    C8 C13 . 1.398(3) ?
    C9 C10 . 1.388(3) ?
    C9 C14 . 1.505(3) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.387(3) ?
    C11 C12 . 1.382(3) ?
    C11 C15 . 1.514(3) ?
    C12 H12 . 0.9300 ?
    C12 C13 . 1.387(3) ?
    C13 C16 . 1.508(3) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
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 Mn1 N1 2_666 . 180.0 ?
    N1 Mn1 N2 . . 93.63(7) ?
    N1 Mn1 N2 . 2_666 86.37(7) ?
    N1 Mn1 N2 2_666 . 86.37(7) ?
    N1 Mn1 N2 2_666 2_666 93.63(7) ?
    N1 Mn1 N3 . 2_666 91.50(7) ?
    N1 Mn1 N3 . . 88.50(7) ?
    N1 Mn1 N3 2_666 . 91.50(7) ?
    N1 Mn1 N3 2_666 2_666 88.50(7) ?
    N2 Mn1 N2 . 2_666 180.0 ?
    N2 Mn1 N3 2_666 2_666 74.26(6) ?
    N2 Mn1 N3 2_666 . 105.74(6) ?
    N2 Mn1 N3 . . 74.26(6) ?
    N2 Mn1 N3 . 2_666 105.74(6) ?
    N3 Mn1 N3 2_666 . 180.00(7) ?
    C1 N1 Mn1 . . 164.27(19) ?
    C2 N2 Mn1 . . 129.08(15) ?
    C2 N2 C6 . . 117.55(19) ?
    C6 N2 Mn1 . . 113.30(14) ?
    C7 N3 Mn1 . . 112.59(15) ?
    C7 N3 C8 . . 116.82(19) ?
    C8 N3 Mn1 . . 129.81(13) ?
    N1 C1 S1 . . 179.4(2) ?
    N2 C2 H2 . . 118.5 ?
    N2 C2 C3 . . 123.1(2) ?
    C3 C2 H2 . . 118.5 ?
    C2 C3 H3 . . 120.5 ?
    C4 C3 C2 . . 119.0(2) ?
    C4 C3 H3 . . 120.5 ?
    C3 C4 H4 . . 120.3 ?
    C3 C4 C5 . . 119.4(2) ?
    C5 C4 H4 . . 120.3 ?
    C4 C5 H5 . . 120.8 ?
    C4 C5 C6 . . 118.4(2) ?
    C6 C5 H5 . . 120.8 ?
    N2 C6 C5 . . 122.6(2) ?
    N2 C6 C7 . . 117.45(19) ?
    C5 C6 C7 . . 119.9(2) ?
    N3 C7 C6 . . 122.1(2) ?
    N3 C7 H7 . . 119.0 ?
    C6 C7 H7 . . 119.0 ?
    C9 C8 N3 . . 119.49(19) ?
    C13 C8 N3 . . 119.39(19) ?
    C13 C8 C9 . . 121.1(2) ?
    C8 C9 C14 . . 122.8(2) ?
    C10 C9 C8 . . 118.0(2) ?
    C10 C9 C14 . . 119.2(2) ?
    C9 C10 H10 . . 118.8 ?
    C11 C10 C9 . . 122.4(2) ?
    C11 C10 H10 . . 118.8 ?
    C10 C11 C15 . . 120.3(2) ?
    C12 C11 C10 . . 117.7(2) ?
    C12 C11 C15 . . 122.0(2) ?
    C11 C12 H12 . . 118.6 ?
    C11 C12 C13 . . 122.8(2) ?
    C13 C12 H12 . . 118.6 ?
    C8 C13 C16 . . 121.9(2) ?
    C12 C13 C8 . . 118.0(2) ?
    C12 C13 C16 . . 120.1(2) ?
    C9 C14 H14A . . 109.5 ?
    C9 C14 H14B . . 109.5 ?
    C9 C14 H14C . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C11 C15 H15A . . 109.5 ?
    C11 C15 H15B . . 109.5 ?
    C11 C15 H15C . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C13 C16 H16A . . 109.5 ?
    C13 C16 H16B . . 109.5 ?
    C13 C16 H16C . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Mn1 N2 C2 C3 . . . . -177.25(17) ?
    Mn1 N2 C6 C5 . . . . 176.51(18) ?
    Mn1 N2 C6 C7 . . . . -6.3(2) ?
    Mn1 N3 C7 C6 . . . . -3.2(3) ?
    Mn1 N3 C8 C9 . . . . -102.6(2) ?
    Mn1 N3 C8 C13 . . . . 75.4(2) ?
    N2 C2 C3 C4 . . . . 1.6(4) ?
    N2 C6 C7 N3 . . . . 6.8(3) ?
    N3 C8 C9 C10 . . . . 179.25(19) ?
    N3 C8 C9 C14 . . . . -0.3(3) ?
    N3 C8 C13 C12 . . . . -179.89(19) ?
    N3 C8 C13 C16 . . . . 2.1(3) ?
    C2 N2 C6 C5 . . . . -0.5(3) ?
    C2 N2 C6 C7 . . . . 176.70(19) ?
    C2 C3 C4 C5 . . . . -1.0(4) ?
    C3 C4 C5 C6 . . . . -0.1(4) ?
    C4 C5 C6 N2 . . . . 1.0(4) ?
    C4 C5 C6 C7 . . . . -176.2(2) ?
    C5 C6 C7 N3 . . . . -175.9(2) ?
    C6 N2 C2 C3 . . . . -0.8(3) ?
    C7 N3 C8 C9 . . . . 66.4(3) ?
    C7 N3 C8 C13 . . . . -115.6(2) ?
    C8 N3 C7 C6 . . . . -174.13(19) ?
    C8 C9 C10 C11 . . . . 0.9(4) ?
    C9 C8 C13 C12 . . . . -1.9(3) ?
    C9 C8 C13 C16 . . . . -179.9(2) ?
    C9 C10 C11 C12 . . . . -2.3(4) ?
    C9 C10 C11 C15 . . . . 175.6(2) ?
    C10 C11 C12 C13 . . . . 1.7(4) ?
    C11 C12 C13 C8 . . . . 0.4(3) ?
    C11 C12 C13 C16 . . . . 178.4(2) ?
    C13 C8 C9 C10 . . . . 1.2(3) ?
    C13 C8 C9 C14 . . . . -178.3(2) ?
    C14 C9 C10 C11 . . . . -179.5(2) ?
    C15 C11 C12 C13 . . . . -176.3(2) ?
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
    . . . . . . . . .
    C3 H3 S1 1_565 0.93 3.16 3.812(3) 128.9 yes
    C4 H4 Cg1 1_565 0.93 2.89 3.561(3) 129.4 yes
    C5 H5 S1 2_566 0.93 3.00 3.785(3) 142.7 yes
    C7 H7 S1 2_566 0.93 3.07 3.871(2) 145.8 yes
    C14 H14A Cg1 2_566 0.96 2.89 3.779(3) 153.2 yes
    C14 H14B Cg2 2_566 0.96 2.68 3.556(3) 151.5 yes
    C16 H16C Cg3 2_667 0.96 3.14 3.711(3) 145.3 yes
_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     0.852
_shelx_estimated_absorpt_T_max     0.881
data_2
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_systematic
;\
trans-Bis(thiocyanato-κN)bis{2,4,6-trimethyl-N-\
[(pyridin-2-yl)methylidene]aniline-κ²N,N'}nickel(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H32 N6 Ni S2'
_chemical_formula_sum     'C32 H32 N6 Ni S2'
_chemical_formula_iupac     '[Ni (N C S)2 (C15 H16 N2)2]'
_chemical_formula_weight     623.46
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21/n 1'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.6156(5)
_cell_length_b     12.6786(7)
_cell_length_c     12.9870(7)
_cell_angle_alpha     90
_cell_angle_beta     101.250(2)
_cell_angle_gamma     90
_cell_volume     1552.85(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9899
_cell_measurement_theta_min     2.928
_cell_measurement_theta_max     26.032
_cell_measurement_temperature     296.0
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.3
_exptl_crystal_density_diffrn     1.333
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     652
_exptl_absorpt_coefficient_mu     0.791
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.6067
_exptl_absorpt_correction_T_max     0.7453
_diffrn_ambient_temperature     296.0
_diffrn_source     'sealed x-ray tube'
_diffrn_source_power     1.5
_diffrn_source_voltage     50.0
_diffrn_source_current     30.0
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_device     'four-circle KAPPA diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean     7.39
_diffrn_reflns_number     16977
_diffrn_reflns_av_R_equivalents     0.0318
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_theta_min     2.928
_diffrn_reflns_theta_max     26.070
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     3037
_reflns_number_gt     2486
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0701
_refine_ls_R_factor_gt     0.0532
_refine_ls_wR_factor_gt     0.0944
_refine_ls_wR_factor_ref     0.1041
_refine_ls_goodness_of_fit_ref     1.206
_refine_ls_restrained_S_all     1.206
_refine_ls_number_reflns     3037
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                           'w=1/[σ²(Fo²)+2.7087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.696
_refine_diff_density_min     -0.465
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    Ni Ni 0.3393 1.1124 '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'
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    Ni Ni1 0.500000 0.500000 0.500000 0.03174(15) Uani d 1 . .
    S S1 0.30833(12) 0.80667(8) 0.64005(9) 0.0656(3) Uani d 1 . .
    N N1 0.4244(3) 0.6312(2) 0.5593(2) 0.0407(6) Uani d 1 . .
    N N2 0.7069(3) 0.5629(2) 0.5334(2) 0.0376(6) Uani d 1 . .
    N N3 0.5103(3) 0.58125(19) 0.35336(19) 0.0351(6) Uani d 1 . .
    C C1 0.3753(3) 0.7033(3) 0.5927(2) 0.0380(7) Uani d 1 . .
    C C2 0.8053(4) 0.5554(3) 0.6204(3) 0.0533(9) Uani d 1 . .
    H H2 0.783080 0.519973 0.677802 0.064 Uiso calc 1 . .
    C C3 0.9390(4) 0.5978(4) 0.6293(3) 0.0729(13) Uani d 1 . .
    H H3 1.005516 0.590034 0.691205 0.087 Uiso calc 1 . .
    C C4 0.9733(4) 0.6514(4) 0.5467(4) 0.0819(15) Uani d 1 . .
    H H4 1.062568 0.681377 0.551611 0.098 Uiso calc 1 . .
    C C5 0.8729(4) 0.6600(4) 0.4559(3) 0.0678(12) Uani d 1 . .
    H H5 0.893397 0.695433 0.398017 0.081 Uiso calc 1 . .
    C C6 0.7414(3) 0.6153(3) 0.4521(3) 0.0437(8) Uani d 1 . .
    C C7 0.6315(3) 0.6226(3) 0.3574(3) 0.0444(8) Uani d 1 . .
    H H7 0.650545 0.658144 0.299091 0.053 Uiso calc 1 . .
    C C8 0.4138(3) 0.5878(2) 0.2529(2) 0.0372(7) Uani d 1 . .
    C C9 0.3021(4) 0.6589(3) 0.2392(3) 0.0462(8) Uani d 1 . .
    C C10 0.2091(4) 0.6604(3) 0.1422(3) 0.0545(9) Uani d 1 . .
    H H10 0.134814 0.708629 0.131543 0.065 Uiso calc 1 . .
    C C11 0.2232(4) 0.5933(3) 0.0619(3) 0.0517(9) Uani d 1 . .
    C C12 0.3352(4) 0.5232(3) 0.0780(3) 0.0538(9) Uani d 1 . .
    H H12 0.345521 0.477030 0.024406 0.065 Uiso calc 1 . .
    C C13 0.4330(4) 0.5197(3) 0.1723(3) 0.0451(8) Uani d 1 . .
    C C14 0.2780(5) 0.7328(4) 0.3238(3) 0.0732(13) Uani d 1 . .
    H H14A 0.250055 0.693336 0.379517 0.110 Uiso calc 1 . .
    H H14B 0.204558 0.781995 0.295563 0.110 Uiso calc 1 . .
    H H14C 0.364035 0.770498 0.350751 0.110 Uiso calc 1 . .
    C C15 0.1202(5) 0.5975(4) -0.0417(3) 0.0734(12) Uani d 1 . .
    H H15A 0.029627 0.621583 -0.030483 0.110 Uiso calc 1 . .
    H H15B 0.110203 0.528411 -0.072451 0.110 Uiso calc 1 . .
    H H15C 0.155037 0.645291 -0.088141 0.110 Uiso calc 1 . .
    C C16 0.5547(5) 0.4432(3) 0.1826(3) 0.0675(12) Uani d 1 . .
    H H16A 0.642709 0.480996 0.199615 0.101 Uiso calc 1 . .
    H H16B 0.550087 0.406302 0.117462 0.101 Uiso calc 1 . .
    H H16C 0.548991 0.393416 0.237354 0.101 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Ni1 N1 . 2.027(3) ?
    Ni1 N1 3_666 2.027(3) ?
    Ni1 N2 3_666 2.108(2) ?
    Ni1 N2 . 2.108(2) ?
    Ni1 N3 . 2.184(2) ?
    Ni1 N3 3_666 2.184(2) ?
    S1 C1 . 1.632(3) ?
    N1 C1 . 1.152(4) ?
    N2 C2 . 1.329(4) ?
    N2 C6 . 1.343(4) ?
    N3 C7 . 1.269(4) ?
    N3 C8 . 1.448(4) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.378(5) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.363(6) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.374(6) ?
    C5 H5 . 0.9300 ?
    C5 C6 . 1.377(5) ?
    C6 C7 . 1.459(5) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.387(4) ?
    C8 C13 . 1.398(4) ?
    C9 C10 . 1.395(5) ?
    C9 C14 . 1.496(5) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.373(5) ?
    C11 C12 . 1.380(5) ?
    C11 C15 . 1.508(5) ?
    C12 H12 . 0.9300 ?
    C12 C13 . 1.391(5) ?
    C13 C16 . 1.506(5) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
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 Ni1 N1 . 3_666 180.00(14) ?
    N1 Ni1 N2 3_666 . 89.71(10) ?
    N1 Ni1 N2 3_666 3_666 90.29(10) ?
    N1 Ni1 N2 . . 90.29(10) ?
    N1 Ni1 N2 . 3_666 89.71(10) ?
    N1 Ni1 N3 3_666 3_666 91.41(10) ?
    N1 Ni1 N3 3_666 . 88.59(10) ?
    N1 Ni1 N3 . . 91.41(10) ?
    N1 Ni1 N3 . 3_666 88.59(10) ?
    N2 Ni1 N2 . 3_666 180.0 ?
    N2 Ni1 N3 3_666 3_666 78.43(10) ?
    N2 Ni1 N3 3_666 . 101.57(10) ?
    N2 Ni1 N3 . . 78.43(10) ?
    N2 Ni1 N3 . 3_666 101.57(10) ?
    N3 Ni1 N3 3_666 . 180.00(13) ?
    C1 N1 Ni1 . . 176.7(3) ?
    C2 N2 Ni1 . . 129.4(2) ?
    C2 N2 C6 . . 117.4(3) ?
    C6 N2 Ni1 . . 113.2(2) ?
    C7 N3 Ni1 . . 110.9(2) ?
    C7 N3 C8 . . 115.8(3) ?
    C8 N3 Ni1 . . 133.02(19) ?
    N1 C1 S1 . . 179.0(3) ?
    N2 C2 H2 . . 118.6 ?
    N2 C2 C3 . . 122.8(4) ?
    C3 C2 H2 . . 118.6 ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 C2 . . 119.6(4) ?
    C4 C3 H3 . . 120.2 ?
    C3 C4 H4 . . 120.7 ?
    C3 C4 C5 . . 118.5(4) ?
    C5 C4 H4 . . 120.7 ?
    C4 C5 H5 . . 120.5 ?
    C4 C5 C6 . . 119.0(4) ?
    C6 C5 H5 . . 120.5 ?
    N2 C6 C5 . . 122.7(3) ?
    N2 C6 C7 . . 116.4(3) ?
    C5 C6 C7 . . 120.9(3) ?
    N3 C7 C6 . . 121.1(3) ?
    N3 C7 H7 . . 119.4 ?
    C6 C7 H7 . . 119.4 ?
    C9 C8 N3 . . 119.8(3) ?
    C9 C8 C13 . . 121.2(3) ?
    C13 C8 N3 . . 118.9(3) ?
    C8 C9 C10 . . 117.9(3) ?
    C8 C9 C14 . . 122.6(3) ?
    C10 C9 C14 . . 119.4(3) ?
    C9 C10 H10 . . 118.8 ?
    C11 C10 C9 . . 122.5(3) ?
    C11 C10 H10 . . 118.8 ?
    C10 C11 C12 . . 118.2(3) ?
    C10 C11 C15 . . 120.7(4) ?
    C12 C11 C15 . . 121.1(4) ?
    C11 C12 H12 . . 119.1 ?
    C11 C12 C13 . . 121.9(3) ?
    C13 C12 H12 . . 119.1 ?
    C8 C13 C16 . . 123.1(3) ?
    C12 C13 C8 . . 118.3(3) ?
    C12 C13 C16 . . 118.7(3) ?
    C9 C14 H14A . . 109.5 ?
    C9 C14 H14B . . 109.5 ?
    C9 C14 H14C . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C11 C15 H15A . . 109.5 ?
    C11 C15 H15B . . 109.5 ?
    C11 C15 H15C . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C13 C16 H16A . . 109.5 ?
    C13 C16 H16B . . 109.5 ?
    C13 C16 H16C . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Ni1 N2 C2 C3 . . . . 177.4(3) ?
    Ni1 N2 C6 C5 . . . . -178.0(3) ?
    Ni1 N2 C6 C7 . . . . 1.7(4) ?
    Ni1 N3 C7 C6 . . . . -1.6(4) ?
    Ni1 N3 C8 C9 . . . . 82.2(4) ?
    Ni1 N3 C8 C13 . . . . -96.0(3) ?
    N2 C2 C3 C4 . . . . 0.9(7) ?
    N2 C6 C7 N3 . . . . 0.0(5) ?
    N3 C8 C9 C10 . . . . -178.1(3) ?
    N3 C8 C9 C14 . . . . 1.7(5) ?
    N3 C8 C13 C12 . . . . 176.8(3) ?
    N3 C8 C13 C16 . . . . -3.5(5) ?
    C2 N2 C6 C5 . . . . 0.3(5) ?
    C2 N2 C6 C7 . . . . -179.9(3) ?
    C2 C3 C4 C5 . . . . -0.9(8) ?
    C3 C4 C5 C6 . . . . 0.6(8) ?
    C4 C5 C6 N2 . . . . -0.3(7) ?
    C4 C5 C6 C7 . . . . 179.9(4) ?
    C5 C6 C7 N3 . . . . 179.8(4) ?
    C6 N2 C2 C3 . . . . -0.6(6) ?
    C7 N3 C8 C9 . . . . -105.0(3) ?
    C7 N3 C8 C13 . . . . 76.9(4) ?
    C8 N3 C7 C6 . . . . -176.0(3) ?
    C8 C9 C10 C11 . . . . 1.2(5) ?
    C9 C8 C13 C12 . . . . -1.4(5) ?
    C9 C8 C13 C16 . . . . 178.4(3) ?
    C9 C10 C11 C12 . . . . -1.0(6) ?
    C9 C10 C11 C15 . . . . 179.9(4) ?
    C10 C11 C12 C13 . . . . -0.4(6) ?
    C11 C12 C13 C8 . . . . 1.6(5) ?
    C11 C12 C13 C16 . . . . -178.2(4) ?
    C13 C8 C9 C10 . . . . 0.0(5) ?
    C13 C8 C9 C14 . . . . 179.8(4) ?
    C14 C9 C10 C11 . . . . -178.6(4) ?
    C15 C11 C12 C13 . . . . 178.6(4) ?
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
    C4 H4 S1 1_655 0.93 2.89 3.769(4) 157.5 yes
    C7 H7 S1 4_675 0.93 2.83 3.680(3) 153.0 yes
    C10 H10 S1 4_575 0.93 3.17 3.871(4) 133.8 yes
    C10 H10 Cg1 4_575 0.93 2.73 3.655(4) 171.3 yes
_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     0.775
_shelx_estimated_absorpt_T_max     0.797
