A new cobalt(II) complex with 5-(4-pyridyl)tetrazole ligands
Zhu, Wei-Feng; Zhou, Xing-Fen; Acta Crystallographica Section E 64 (2008) m1478–; doi:10.1107/S1600536808034880

data_2219779
_publ_section_title
;
 A new cobalt(II) complex with 5-(4-pyridyl)tetrazole ligands
;
_journal_coeditor_code           BR2083
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1478
_journal_paper_doi               10.1107/S1600536808034880
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C6 H4 N5)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C12 H16 Co N10 O4, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Co N10 O6'
_chemical_formula_weight         459.31
_chemical_name_systematic
;
tetraaquabis[5-(4-pyridyl)tetrazolido-\kN^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           SHELXL97
_cell_angle_alpha                91.406(3)
_cell_angle_beta                 90.482(3)
_cell_angle_gamma                100.953(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2087(16)
_cell_length_b                   7.8002(17)
_cell_length_c                   8.6702(18)
_cell_measurement_reflns_used    1859
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.66
_cell_volume                     478.45(18)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2456
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             237
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0350P)^2^+2.1646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                1562
_reflns_number_total             1684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2083.cif
_cod_data_source_block           I
_cod_database_code               2219779
_cod_database_fobs_code          2219779