<i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^]diaquacobalt(II) bis(3-carboxy-5-nitrobenzoate)
Wang, Xi; Shao, Chun-Fu; Li, Cheng-Peng; Acta Crystallographica Section E 67 (2011) m1344–m1345; doi:10.1107/S1600536811035446

data_2232063
_publ_section_title
;
 <i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^3^]diaquacobalt(II)
 bis(3-carboxy-5-nitrobenzoate)
;
_journal_coeditor_code           SU2310
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1344
_journal_page_last               m1345
_journal_paper_doi               10.1107/S1600536811035446
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C12 H10 N6)2 (H2 O)2] (C8 H4 N O6)2'
_chemical_formula_moiety         'C24 H24 Co N12 O2 2+, 2(C8 H4 N O6 -)'
_chemical_formula_sum            'C40 H32 Co N14 O14'
_chemical_formula_weight         991.73
_chemical_name_systematic
;
<i>trans</i>-Bis[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-
\k<i>N</i>^3^]diaquacobalt(II) bis(3-carboxy-5-nitrobenzoate)
;
_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                74.739(6)
_cell_angle_beta                 86.435(6)
_cell_angle_gamma                88.619(6)
_cell_formula_units_Z            2
_cell_length_a                   7.589(3)
_cell_length_b                   16.104(6)
_cell_length_c                   18.256(6)
_cell_measurement_reflns_used    2949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.30
_cell_volume                     2148.2(14)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11079
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.8760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.280
_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     624
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0395P)^2^+0.4823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5560
_reflns_number_total             7532
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2310.cif
_cod_data_source_block           I
_cod_original_cell_volume        2148.4(13)
_cod_database_code               2232063
_cod_database_fobs_code          2232063