Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^]cobalt(II) methanol disolvate
Bi, Yan; Wu, Na; Chen, Jing; Acta Crystallographica Section E 68 (2012) m600–; doi:10.1107/S160053681201495X

data_2234677
_publ_section_title
;
 Diaquabis[5-(pyrazin-2-yl-\k<i>N</i>^1^)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^]cobalt(II)
 methanol disolvate
;
_journal_coeditor_code           HY2533
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m600
_journal_paper_doi               10.1107/S160053681201495X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C11 H7 N6)2 (H2 O)2], 2C H4 O'
_chemical_formula_moiety         'C22 H18 Co N12 O2, 2(C H4 O)'
_chemical_formula_sum            'C24 H26 Co N12 O4'
_chemical_formula_weight         605.50
_chemical_name_systematic
;
Diaquabis[5-(pyrazin-2-yl-\k<i>N</i>^1^)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-
triazol-1-ido-\k<i>N</i>^1^]cobalt(II) methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.418(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.462(9)
_cell_length_b                   7.121(5)
_cell_length_c                   16.116(12)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.54
_cell_volume                     1309.5(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6377
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.3583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                1685
_reflns_number_total             2307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2533.cif
_cod_data_source_block           I
_cod_original_cell_volume        1309.6(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234677
_cod_database_fobs_code          2234677