Hexakis(μ~2~-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole)hexaaquatricobalt(II) naphthalene-1,5-disulfonate tetrachloride
Gu, Zhi-Guo; Wang, Bao-Xiang; Pang, Chun-Yan; Bao, Fei-Fei; Acta Crystallographica Section E 68 (2012) m862–; doi:10.1107/S1600536812020417

data_2235500
_publ_section_title
;
 Hexakis(\m~2~-4-amino-3,5-dimethyl-4<i>H</i>-1,2,4-triazole)hexaaquatricobalt(II)
 naphthalene-1,5-disulfonate tetrachloride
;
_journal_coeditor_code           HY2535
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m862
_journal_paper_doi               10.1107/S1600536812020417
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co3 (C4 H8 N4)6 (H2 O)6] (C10 H6 O6 S2) Cl4'
_chemical_formula_moiety
'C24 H60 Co3 N24 O6 6+, C10 H6 O6 S2 2-, 4(Cl -)'
_chemical_formula_sum            'C34 H66 Cl4 Co3 N24 O12 S2'
_chemical_formula_weight         1385.82
_chemical_name_systematic
;
Hexakis(\m~2~-4-amino-3,5-dimethyl-4<i>H</i>-
1,2,4-triazole)hexaaquatricobalt(II)
naphthalene-1,5-disulfonate tetrachloride
;
_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                106.924(2)
_cell_angle_beta                 99.622(3)
_cell_angle_gamma                103.452(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1641(4)
_cell_length_b                   12.2744(5)
_cell_length_c                   13.2265(5)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.15
_cell_volume                     1631.79(11)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23481
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             715
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.752
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0427P)^2^+2.0543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                5057
_reflns_number_total             6410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2535.cif
_cod_data_source_block           I
_cod_database_code               2235500
_cod_database_fobs_code          2235500