Crystal structure of diaquabis(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)cobalt(II) 2,5-dimethylpyrazine monosolvate
Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 71 (2015) m242–m243; doi:10.1107/S2056989015021829

data_2241387
_publ_section_title
;
 Crystal structure of
 diaquabis(2,6-dimethylpyrazine-\k<i>N</i>^4^)bis(thiocyanato-\k<i>N</i>)cobalt(II)
 2,5-dimethylpyrazine monosolvate
;
_journal_coeditor_code           WM5240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m242
_journal_page_last               m243
_journal_paper_doi               10.1107/S2056989015021829
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (N C S)2 (C6 H8 N2)2 (H2 O)2], C6 H8 N2'
_chemical_formula_moiety         'C14 H20 Co N6 O2 S2, C6 H8 N2'
_chemical_formula_sum            'C20 H28 Co N8 O2 S2'
_chemical_formula_weight         535.55
_chemical_name_systematic
'Diaquabis(2,6-dimethylpyrazine-\k<i>N</i>^4^)bis(thiocyanato-\k<i>N</i>)cobalt(II) 2,5-dimethylpyrazine monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.640(4)
_cell_angle_beta                 105.820(4)
_cell_angle_gamma                116.070(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3009(4)
_cell_length_b                   9.0466(5)
_cell_length_c                   10.4200(6)
_cell_measurement_reflns_used    10848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.1
_cell_volume                     650.68(7)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 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      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         2.926
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2008)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             279
_exptl_crystal_size_max          0.1503
_exptl_crystal_size_mid          0.0784
_exptl_crystal_size_min          0.0395
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0346
_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/[\s^2^(Fo^2^)+(0.0528P)^2^+0.1118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                3175
_reflns_number_total             3447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5240sup1.cif
_cod_data_source_block           I
_cod_database_code               2241387
_cod_database_fobs_code          2241387
_shelx_hkl_checksum              30121
_shelx_res_checksum              78782
_shelxl_version_number           .2013