##############################################################################
#                                                                            #
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1434562'
_audit_creation_method     SHELXL-2013
_chemical_name_systematic
;\
Triaqua(2,6-dimethylpyrazine-κN⁴)bis(thiocyanato-κN)\
manganese(II) 2,5-dimethylpyrazine disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H14 Mn N4 O3 S2, 2(C6 H8 N2)'
_chemical_formula_sum     'C20 H30 Mn N8 O3 S2'
_chemical_formula_iupac     '[Mn (N C S)2 (C6 H8 N2) (H2 O)3], 2C6 H8 N2'
_chemical_formula_weight     549.58
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2/c'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     15.3650(10)
_cell_length_b     27.9630(14)
_cell_length_c     7.0816(5)
_cell_angle_alpha     90
_cell_angle_beta     93.59(3)
_cell_angle_gamma     90
_cell_volume     3036.6(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     12096
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     28.05
_cell_measurement_temperature     200(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.3040
_exptl_crystal_size_mid     0.2257
_exptl_crystal_size_min     0.1260
_exptl_crystal_density_diffrn     1.202
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1148
_exptl_absorpt_coefficient_mu     0.604
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe, 2008)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.839
_exptl_absorpt_correction_T_max     0.921
_exptl_special_details     ?
_diffrn_ambient_temperature     200(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Stoe IPDS-1'
_diffrn_measurement_method     'phi-scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12096
_diffrn_reflns_av_R_equivalents     0.0343
_diffrn_reflns_theta_min     2.914
_diffrn_reflns_theta_max     28.052
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -36
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     9
_refine_special_details     ?
_reflns_number_total     3674
_reflns_number_gt     2928
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0586
_refine_ls_R_factor_gt     0.0464
_refine_ls_wR_factor_gt     0.1302
_refine_ls_wR_factor_ref     0.1366
_refine_ls_goodness_of_fit_ref     1.065
_refine_ls_restrained_S_all     1.065
_refine_ls_number_reflns     3674
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0893P)²+0.7561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.561
_refine_diff_density_min     -0.447
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_extinction_coef     0.0112(14)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    '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'
    'O' 'O' 0.0106 0.0060
                         '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'
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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 0.5000 0.35637(2) 0.7500 0.02817(16) Uani d 1 . .
    N N1 0.63645(12) 0.35855(7) 0.8519(3) 0.0392(4) Uani d 1 . .
    C C1 0.70974(14) 0.36619(7) 0.8897(3) 0.0320(4) Uani d 1 . .
    S S1 0.81250(4) 0.37677(3) 0.94387(10) 0.0516(2) Uani d 1 . .
    N N10 0.5000 0.44106(9) 0.7500 0.0384(6) Uani d 1 . .
    C C10 0.57337(19) 0.46610(9) 0.7441(4) 0.0466(6) Uani d 1 . .
    H H10 0.6271 0.4495 0.7390 0.056 Uiso calc 1 . .
    C C11 0.5741(3) 0.51597(10) 0.7453(5) 0.0701(11) Uani d 1 . .
    N N11 0.5000 0.54050(11) 0.7500 0.0908(18) Uani d 1 . .
    C C14 0.6575(3) 0.54330(13) 0.7435(7) 0.1057(18) Uani d 1 . .
    H H14A 0.6836 0.5460 0.8729 0.159 Uiso calc 1 . .
    H H14B 0.6458 0.5753 0.6918 0.159 Uiso calc 1 . .
    H H14C 0.6979 0.5265 0.6647 0.159 Uiso calc 1 . .
    N N20 0.85869(11) 0.27900(7) 0.3202(3) 0.0333(4) Uani d 1 . .
    C C20 0.85722(13) 0.32096(8) 0.4089(3) 0.0328(4) Uani d 1 . .
    C C21 0.77715(14) 0.34317(8) 0.4339(3) 0.0340(4) Uani d 1 . .
    H H21 0.7770 0.3729 0.4986 0.041 Uiso calc 1 . .
    C C22 0.70304(13) 0.28263(7) 0.2784(3) 0.0293(4) Uani d 1 . .
    C C23 0.78238(13) 0.26022(7) 0.2550(3) 0.0317(4) Uani d 1 . .
    H H23 0.7825 0.2304 0.1905 0.038 Uiso calc 1 . .
    C C24 0.94162(15) 0.34348(10) 0.4817(4) 0.0481(6) Uani d 1 . .
    H H24A 0.9518 0.3727 0.4099 0.072 Uiso calc 1 . .
    H H24B 0.9896 0.3210 0.4668 0.072 Uiso calc 1 . .
    H H24C 0.9385 0.3514 0.6159 0.072 Uiso calc 1 . .
    C C25 0.61833(14) 0.26149(9) 0.2047(3) 0.0397(5) Uani d 1 . .
    H H25A 0.5932 0.2812 0.1006 0.060 Uiso calc 1 . .
    H H25B 0.5780 0.2604 0.3064 0.060 Uiso calc 1 . .
    H H25C 0.6282 0.2290 0.1588 0.060 Uiso calc 1 . .
    N N21 0.70130(11) 0.32445(6) 0.3712(3) 0.0327(4) Uani d 1 . .
    O O1 0.5000 0.27960(7) 0.7500 0.0436(6) Uani d 1 . .
    H H1O1 0.5402 0.2616 0.7278 0.065 Uiso d 1 . .
    O O2 0.54166(10) 0.36203(6) 0.4560(3) 0.0431(4) Uani d 1 . .
    H H1O2 0.5890 0.3508 0.4324 0.065 Uiso d 1 . .
    H H2O2 0.5375 0.3883 0.4048 0.065 Uiso d 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 O1 . 2.147(2) ?
    Mn1 N1 2_656 2.175(2) ?
    Mn1 N1 . 2.175(2) ?
    Mn1 O2 2_656 2.2216(18) ?
    Mn1 O2 . 2.2216(18) ?
    Mn1 N10 . 2.368(2) ?
    N1 C1 . 1.161(3) ?
    C1 S1 . 1.628(2) ?
    N10 C10 . 1.330(3) ?
    N10 C10 2_656 1.330(3) ?
    C10 C11 . 1.395(4) ?
    C11 N11 . 1.331(4) ?
    C11 C14 . 1.493(5) ?
    N11 C11 2_656 1.331(4) ?
    N20 C20 . 1.332(3) ?
    N20 C23 . 1.340(3) ?
    C20 C21 . 1.399(3) ?
    C20 C24 . 1.504(3) ?
    C21 N21 . 1.328(3) ?
    C22 N21 . 1.343(3) ?
    C22 C23 . 1.390(3) ?
    C22 C25 . 1.493(3) ?
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
    O1 Mn1 N1 . 2_656 91.61(5) ?
    O1 Mn1 N1 . . 91.61(5) ?
    N1 Mn1 N1 2_656 . 176.79(10) ?
    O1 Mn1 O2 . 2_656 94.09(5) ?
    N1 Mn1 O2 2_656 2_656 88.89(8) ?
    N1 Mn1 O2 . 2_656 90.88(8) ?
    O1 Mn1 O2 . . 94.09(5) ?
    N1 Mn1 O2 2_656 . 90.88(8) ?
    N1 Mn1 O2 . . 88.89(8) ?
    O2 Mn1 O2 2_656 . 171.82(9) ?
    O1 Mn1 N10 . . 180.0 ?
    N1 Mn1 N10 2_656 . 88.39(5) ?
    N1 Mn1 N10 . . 88.39(5) ?
    O2 Mn1 N10 2_656 . 85.91(5) ?
    O2 Mn1 N10 . . 85.91(5) ?
    C1 N1 Mn1 . . 169.32(19) ?
    N1 C1 S1 . . 179.7(2) ?
    C10 N10 C10 . 2_656 116.5(3) ?
    C10 N10 Mn1 . . 121.76(15) ?
    C10 N10 Mn1 2_656 . 121.77(15) ?
    N10 C10 C11 . . 122.2(3) ?
    N11 C11 C10 . . 120.6(3) ?
    N11 C11 C14 . . 118.2(3) ?
    C10 C11 C14 . . 121.2(4) ?
    C11 N11 C11 . 2_656 118.0(3) ?
    C20 N20 C23 . . 117.86(17) ?
    N20 C20 C21 . . 119.46(19) ?
    N20 C20 C24 . . 119.41(19) ?
    C21 C20 C24 . . 121.1(2) ?
    N21 C21 C20 . . 122.9(2) ?
    N21 C22 C23 . . 119.70(19) ?
    N21 C22 C25 . . 118.18(18) ?
    C23 C22 C25 . . 122.12(19) ?
    N20 C23 C22 . . 122.52(19) ?
    C21 N21 C22 . . 117.57(17) ?
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
    O1 H1O1 N20 7_656 0.82 1.97 2.790(2) 177
    O2 H1O2 N21 . 0.82 1.95 2.769(2) 179
    O2 H2O2 N11 5_666 0.82 2.33 3.138(3) 170
_shelxl_version_number         .2013
loop_
    _platon_squeeze_void_nr
    _platon_squeeze_void_average_x
    _platon_squeeze_void_average_y
    _platon_squeeze_void_average_z
    _platon_squeeze_void_volume
    _platon_squeeze_void_count_electrons
    1 0.500 0.000 -0.010 273.2 1.8
    2 0.000 0.500 -0.040 273.2 1.8
_platon_squeeze_details
;
;
data_global
_journal_date_recd_electronic     2015-10-27
_journal_date_accepted     2015-11-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue     12
_journal_page_first     m223
_journal_page_last     m224
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2056989015020769
_journal_coeditor_code     TK5403
_publ_contact_author
;
      Stefan Suckert
      Institut für Anorganische Chemie
      Christian-Albrechts-Universität Kiel
      Max-Eyth Strasse 2
      D-24118 Kiel
      Germany
;
_publ_contact_author_email     ssuckert@ac.uni-kiel.de
_publ_contact_author_fax     '(+)431-880-1520'
_publ_contact_author_phone     '(+)431-880-2410'
_publ_section_title
;\
Crystal structure of
triaqua(2,6-dimethylpyrazine-κN⁴)bis(thiocyanato-κN)\
manganese(II) 2,5-dimethylpyrazine disolvate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Suckert, Stefan' .
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Max-Eyth-Strasse 2
24118 Kiel
Germany
;
    'Wöhlert, Susanne' .
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Max-Eyth-Strasse 2
24118 Kiel
Germany
;
    'Jeß, Inke' .
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Max-Eyth-Strasse 2
24118 Kiel
Germany
;
    'Näther, Christian' .
;
Institut für Anorganische Chemie
Christian-Albrechts-Universität Kiel
Max-Eyth-Strasse 2
24118 Kiel
Germany
;
_publ_section_synopsis
;
A discrete complex of MnII is reported, which is octahedrally coordinated by
one 2,6-dimethylpyrazine ligand, three water molecules and two terminally
N-bonded thiocyanate anions.
;
