Crystal structure of di-aqua-bis-(2,6-di-methyl-pyrazine-κN)bis-(thio-cyanato-κN)cobalt(II) 2,5-di-methyl-pyrazine tris-olvate.
Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian; Acta crystallographica. Section E, Crystallographic communications 71 (2015) m269–70; doi:10.1107/S2056989015024184

data_2311329
_publ_section_title
;
 Crystal structure of
 di-aqua-bis-(2,6-di-methyl-pyrazine-\kN)bis-(thio-cyanato-\kN)cobalt(II)
 2,5-di-methyl-pyrazine tris-olvate.
;
_journal_coeditor_code           WM5255
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              m269
_journal_page_last               70
_journal_paper_doi               10.1107/S2056989015024184
_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, 3(C6 H8 N2)'
_chemical_formula_sum            'C32 H44 Co N12 O2 S2'
_chemical_formula_weight         751.84
_chemical_name_systematic
'Diaquabis(2,6-dimethylpyrazine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II) 2,5-dimethylpyrazine trisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                103.231(9)
_cell_angle_beta                 111.888(9)
_cell_angle_gamma                104.123(9)
_cell_formula_units_Z            1
_cell_length_a                   9.3296(8)
_cell_length_b                   10.8407(8)
_cell_length_c                   11.3906(9)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.6
_cell_volume                     968.99(19)
_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 0.961
_diffrn_measured_fraction_theta_max 0.933
_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  0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.365
_diffrn_reflns_theta_min         2.619
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe, 2008)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.1652
_exptl_crystal_size_mid          0.1291
_exptl_crystal_size_min          0.0617
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.786
_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     228
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3540
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5255sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        968.99(15)
_cod_database_code               2311329
_shelx_hkl_checksum              47745
_shelx_res_checksum              49972
_shelxl_version_number           .2013