Crystal structure of triaqua(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate
Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 71 (2015) m223–m224; doi:10.1107/S2056989015020769

data_2241329
_publ_section_title
;
 Crystal structure of
 triaqua(2,6-dimethylpyrazine-\k<i>N</i>^4^)bis(thiocyanato-\k<i>N</i>)manganese(II)
 2,5-dimethylpyrazine disolvate
;
_journal_coeditor_code           TK5403
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m223
_journal_page_last               m224
_journal_paper_doi               10.1107/S2056989015020769
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (N C S)2 (C6 H8 N2) (H2 O)3], 2C6 H8 N2'
_chemical_formula_moiety         'C8 H14 Mn N4 O3 S2, 2(C6 H8 N2)'
_chemical_formula_sum            'C20 H30 Mn N8 O3 S2'
_chemical_formula_weight         549.58
_chemical_name_systematic
'Triaqua(2,6-dimethylpyrazine-\k<i>N</i>^4^)bis(thiocyanato-\k<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3650(10)
_cell_length_b                   27.9630(14)
_cell_length_c                   7.0816(5)
_cell_measurement_reflns_used    12096
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.91
_cell_volume                     3036.6(3)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12096
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.052
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.3040
_exptl_crystal_size_mid          0.2257
_exptl_crystal_size_min          0.1260
_platon_squeeze_details
;
;
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.447
_refine_ls_extinction_coef       0.0112(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0893P)^2^+0.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2928
_reflns_number_total             3674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5403sup1.cif
_cod_data_source_block           I
_cod_database_code               2241329
_shelx_hkl_checksum              13511
_shelx_res_checksum              3316
_shelxl_version_number           .2013