3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic acid monohydrate
Yousuf, S.; Johnson, A. S.; Kazmi, S. A.; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m1105–m1106; doi:10.1107/S1600536811027917

data_2231211
_publ_section_title
;
 3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium
 bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic
 acid monohydrate
;
_journal_coeditor_code           LH5282
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1105
_journal_page_last               m1106
_journal_paper_doi               10.1107/S1600536811027917
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C2 H6 N5) (H3 O) [Co (C7 H3 N O4)2], C7 H5 N O4, H2 O'
_chemical_formula_moiety
'C2 H6 N5 +, H3 O +, C14 H6 Co N2 O8 2-, C7 H5 N O4, H2 O'
_chemical_formula_sum            'C23 H22 Co N8 O14'
_chemical_formula_weight         693.42
_chemical_name_systematic
;
3,5-Diamino-4<i>H</i>-1,2,4-triazol-1-ium hydroxonium
bis(pyridine-2,6-dicarboxylato)cobaltate(II) pyridine-2,6-dicarboxylic acid
monohydrate
;
_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                98.5360(10)
_cell_angle_beta                 96.7210(10)
_cell_angle_gamma                100.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0209(2)
_cell_length_b                   9.2028(2)
_cell_length_c                   18.7004(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      35.13
_cell_measurement_theta_min      2.90
_cell_volume                     1327.33(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25547
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.8694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                7360
_reflns_number_total             7698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5282.cif
_cod_data_source_block           I
_cod_original_cell_volume        1327.32(5)
_cod_database_code               2231211
_cod_database_fobs_code          2231211