Diaquabis[2-(2-pyridylmethoxy)pyrazine-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)cobalt(II)
Yang, Zhong Nian; Acta Crystallographica Section E 64 (2008) m1350–; doi:10.1107/S1600536808030882

data_2219660
_publ_section_title
Diaquabis[2-(2-pyridylmethoxy)pyrazine-\k<i>N</i>^4^]bis(thiocyanato-\k<i>N</i>)cobalt(II)
_journal_coeditor_code           LH2698
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1350
_journal_paper_doi               10.1107/S1600536808030882
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (N C S)2 (C10 H9 N3 O)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H22 Co N8 O4 S2'
_chemical_formula_sum            'C22 H22 Co N8 O4 S2'
_chemical_formula_weight         585.53
_chemical_name_systematic
;
Diaquabis[2-(2-pyridylmethoxy)pyrazine-\kN^4^]bis(thiocyanato-\kN)cobalt(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.749(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.954(4)
_cell_length_b                   10.044(2)
_cell_length_c                   13.650(3)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.303
_cell_volume                     2558.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7123
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2361
_reflns_number_total             2768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2698.cif
_cod_data_source_block           I
_cod_original_cell_volume        2558.2(10)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2219660
_cod_database_fobs_code          2219660