Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]diaquacobalt(II) bis(perchlorate)
Feng, Mi; Ji, Yu-Fei; Liang, Sheng-Li; Liu, Zhi-Liang; Acta Crystallographica Section E 68 (2012) m1272–m1273; doi:10.1107/S1600536812038573

data_2236688
_publ_section_title
;
 Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]diaquacobalt(II)
 bis(perchlorate)
;
_journal_coeditor_code           WM2664
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1272
_journal_page_last               m1273
_journal_paper_doi               10.1107/S1600536812038573
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C12 H10 N6)2 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C24 H24 Co N12 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C24 H24 Cl2 Co N12 O10'
_chemical_formula_weight         770.38
_chemical_name_systematic
;
Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-
\k^2^<i>N</i>^1^,<i>N</i>^5^]diaquacobalt(II) bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5839(17)
_cell_length_b                   12.950(3)
_cell_length_c                   14.975(5)
_cell_measurement_reflns_used    3601
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.17
_cell_volume                     1516.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0587P)^2^+2.3812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2336
_reflns_number_total             2681
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2664.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236688
_cod_database_fobs_code          2236688