The Co^III^—C bond in (1-thia-4,7-diazacyclodecyl-κ^3^<i>N</i>^4^,<i>N</i>^7^,<i>C</i>^10^)(1,4,7-triazacyclononane-κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)cobalt(III) dithionate hydrate
Harris, Pernille; Kofod, Pauli; Song, Yong Sheng; Larsen, Erik; Acta Crystallographica Section C 59 (2003) m58–m60; doi:10.1107/S0108270102022825

data_2013230
_publ_section_title
;The Co^III^---C bond in
 (1-thia-4,7-diazacyclodecyl-\k^3^<i>N</i>^4^,<i>N</i>^7^,<i>C</i>^10^)(1,4,7-triazacyclononane-\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)cobalt(III)
 dithionate hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m58
_journal_page_last               m60
_journal_paper_doi               10.1107/S0108270102022825
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C6 H15 N3) (C7 H15 N2 S)] S2 O6 , H2 O'
_chemical_formula_moiety         'C13 H30 Co N5 S 2+ , S2 O6 2- , H2 O'
_chemical_formula_sum            'C13 H32 Co N5 O7 S3'
_chemical_formula_weight         525.54
_chemical_name_common            I
_chemical_name_systematic
;
(1-thia-4,7-diazacyclodecyl-\k^3^N^4^,N^7^,C^10^)(1,4,7-triazacyclononane-
\k^3^N^1^,N^4^,N^7^)cobalt(III) dithionate hydrate
;
_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                89.65(2)
_cell_angle_beta                 76.04(2)
_cell_angle_gamma                66.99(2)
_cell_formula_units_Z            2
_cell_length_a                   7.837(2)
_cell_length_b                   9.135(2)
_cell_length_c                   15.649(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      15.93
_cell_volume                     995.8(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12912
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.033
_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^)+(0.0286P)^2^+0.5020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                7372
_reflns_number_total             8747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1048.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013230
_cod_database_fobs_code          2013230