Diaquabis(3-nitrobenzoato-κ<i>O</i>^1^)bis[1<i>H</i>-5-(3-pyridyl)-3-(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^5^]cobalt(II) dihydrate
Zhang, Yun-Liang; Liu, Ti-Lou; Sun, Shuang-Jiao; Li, Jie-Hong; Wu, Shi-Qing; Acta Crystallographica Section E 66 (2010) m1588–; doi:10.1107/S1600536810046374

data_2228203
_publ_section_title
;
 Diaquabis(3-nitrobenzoato-\k<i>O</i>^1^)bis[1<i>H</i>-5-(3-pyridyl)-3-(4-pyridyl)-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^5^]cobalt(II)
 dihydrate
;
_journal_coeditor_code           BG2368
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1588
_journal_paper_doi               10.1107/S1600536810046374
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C7 H4 N O4)2 (C12 H9 N5)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C38 H30 Co N12 O10, 2(H2 O)'
_chemical_formula_sum            'C38 H34 Co N12 O12'
_chemical_formula_weight         909.70
_chemical_name_systematic
;
Diaquabis(3-nitrobenzoato-\k<i>O</i>^1^)bis[1<i>H</i>-5-(3-pyridyl)-
3-(4-pyridyl)-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^5^]cobalt(II) dihydrate
;
_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                81.97(3)
_cell_angle_beta                 85.74(3)
_cell_angle_gamma                71.36(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7080(17)
_cell_length_b                   9.850(2)
_cell_length_c                   12.488(3)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.5
_cell_volume                     1004.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0646P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                2642
_reflns_number_total             3518
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2368.cif
_cod_data_source_block           I
_cod_database_code               2228203
_cod_database_fobs_code          2228203