Diaquabis(2-methylpyrazine-<i>N</i>)bis(thiocyanato-<i>N</i>)cobalt(II)
Näther, Christian; Greve, Jan; Beck, Andreas; Acta Crystallographica Section E 58 (2002) m30–m32; doi:10.1107/S1600536801021444

data_2200827
_publ_section_title
;
 Diaquabis(2-methylpyrazine-<i>N</i>)bis(thiocyanato-<i>N</i>)cobalt(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m30
_journal_page_last               m32
_journal_paper_doi               10.1107/S1600536801021444
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co (S C N)2 (C5 H6 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H16 Co N6 O2 S2'
_chemical_formula_sum            'C12 H16 Co N6 O2 S2'
_chemical_formula_weight         399.36
_chemical_name_systematic
;
Di-aqua-bis(thiocyanato-N)(bis(2-methylpyrazine-N)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.850(10)
_cell_angle_beta                 111.930(10)
_cell_angle_gamma                99.420(10)
_cell_formula_units_Z            1
_cell_length_a                   6.910(2)
_cell_length_b                   8.085(2)
_cell_length_c                   9.234(2)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      11
_cell_volume                     432.3(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker AXS, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe AED-II four-circle'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0331
_diffrn_reflns_av_sigmaI/netI    .0323
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2790
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  .8757
_exptl_absorpt_correction_T_min  .7963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             205
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         .314
_refine_diff_density_min         -.352
_refine_ls_extinction_coef       .013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .0520
_refine_ls_R_factor_gt           .0295
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.0709P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0730
_refine_ls_wR_factor_ref         .0788
_reflns_number_gt                1972
_reflns_number_total             2513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6098.cif
_cod_data_source_block           I
_cod_original_cell_volume        432.32(19)
_cod_database_code               2200827
_cod_database_fobs_code          2200827