Hexaaquacobalt(II) 5,5'-(propane-1,3-diyldithio)bis(1<i>H</i>-tetrazole-1-acetate)
Liang, Wan-Ling; Yu, Qing; Zhang, Xiu-Qing; Qin, Jiang-Ke; Liang, Hong; Acta Crystallographica Section E 65 (2009) m1006–; doi:10.1107/S1600536809028463

data_2222738
_publ_section_title
;
 Hexaaquacobalt(II)
 5,5'-(propane-1,3-diyldithio)bis(1<i>H</i>-tetrazole-1-acetate)
;
_journal_coeditor_code           HK2740
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1006
_journal_paper_doi               10.1107/S1600536809028463
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (H2 O)6] (C9 H10 N8 O4 S2)'
_chemical_formula_moiety         'Co H12 O6 2+, C9 H10 N8 O4 S2 2-'
_chemical_formula_sum            'C9 H22 Co N8 O10 S2'
_chemical_formula_weight         525.42
_chemical_name_systematic
;
Hexaaquacobalt(II)
5,5'-(propane-1,3-diyldithio)bis(1<i>H</i>-tetrazole-1-acetate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.957(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.420(2)
_cell_length_b                   7.9069(11)
_cell_length_c                   13.7356(17)
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.005
_cell_measurement_theta_min      2.817
_cell_volume                     1942.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.7999
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0317P)^2^+3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                1518
_reflns_number_total             1716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2740.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222738
_cod_database_fobs_code          2222738