Hexaaquacobalt(II) Bis(2-aminotoluene-4-sulfonate)
Gunderman, B. J.; Dubey, S. N.; Squattrito, P. J.; Acta Crystallographica Section C 53 (1997) 17–19; doi:10.1107/S0108270196011419

data_2005864
_publ_contact_author
;
 Philip J. Squattrito
 Department of Chemistry
 Central Michigan University
 Mount Pleasant
 Michigan 48859
 USA
;
_publ_section_title
;
 Hexaaquacobalt(II) Bis(2-aminotoluene-4-sulfonate)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              17
_journal_page_last               19
_journal_paper_doi               10.1107/S0108270196011419
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Co (H2 O)6](C7 H8 N O3 S)2'
_chemical_formula_structural     '[Co (H2O)6]^2+^ (C7 H8 N O3 S^-^)2'
_chemical_formula_sum            'C14 H28 Co N2 O12 S2'
_chemical_formula_weight         539.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.04(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.046(4)
_cell_length_b                   6.287(4)
_cell_length_c                   24.486(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      11.6
_cell_volume                     1084.7(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2280
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        -0.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type
'empirical via \y scans of three reflections (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   \y-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_description       slab
_exptl_crystal_F_000             562.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.049
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1349
_reflns_number_total             2098
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            fr1012.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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/\s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4Fo^2^/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1084.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H28 N2 O12 S2 Co '
_cod_database_code               2005864