Crystal structure of tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate
Johnson, Atim; Mbonu, Justina; Hussain, Zahid; Loh, Wan-Sin; Fun, Hoong-Kun; Acta Crystallographica Section E 71 (2015) m139–m140; doi:10.1107/S2056989015010014

data_2240799
_publ_section_title
;
 Crystal structure of
 tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II)
 bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate
;
_journal_coeditor_code           ZL2619
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m139
_journal_page_last               m140
_journal_paper_doi               10.1107/S2056989015010014
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Co (C2 H6 N5)2 (H2 O)4] [Co (C7 H3 N O4)2]2, 2H2 O'
_chemical_formula_moiety
'C4 H20 Co N10 O4 4+, 2(C14 H6 Co N2 O8 2-), 2(H2 O)'
_chemical_formula_sum            'C32 H36 Co3 N14 O22'
_chemical_formula_weight         1145.54
_chemical_name_systematic
;
Tetraaquabis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium)cobalt(II)
bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.6490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1499(2)
_cell_length_b                   10.8807(2)
_cell_length_c                   26.6877(6)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.03
_cell_measurement_theta_min      2.42
_cell_volume                     2076.06(8)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            35534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.045
_diffrn_reflns_theta_min         1.526
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.0292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                8203
_reflns_number_total             9081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2619sup1.cf
_cod_data_source_block           I
_cod_database_code               2240799
_cod_database_fobs_code          2240799
_shelx_hkl_checksum              91722
_shelx_res_checksum              19242
_shelxl_version_number           .2013