Crystal structure of hexaaquacobalt(II) bis(3-carboxy-4-hydroxy- benzenesulfonate) dihydrate, [Co(H~2~O)~6~][C~7~H~5~O~3~SO~3~]~2~ · 2H~2~O
Abdelhak, J.; Namouchi Cherni, S.; Jouini, T.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 183–184; doi:

data_8101741
_publ_section_title
;
Crystal structure of hexaaquacobalt(II) bis(3-carboxy-4-hydroxy-
benzenesulfonate) dihydrate, 
[Co(H~2~O)~6~][C~7~H~5~O~3~SO~3~]~2~ &#x00B7; 2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              183
_journal_page_last               184
_journal_volume                  220
_journal_year                    2005
_chemical_compound_source        synthesis
_chemical_formula_moiety         '2(C7 H5 O6 S), Co H12 O6, 2(H2 O) '
_chemical_formula_structural     'Co1 C14 S2 O22 H26'
_chemical_formula_sum            'C14 H26 Co O20 S2'
_chemical_formula_weight         637.4
_chemical_name_common
'hexaaquacobalt(II) bis(3-carboxy-4-hydroxy-benzenesulfonate) dihydrate'
_chemical_name_systematic
'hexaaquacobalt(II) bis(3-carboxy-4-hydroxy-benzenesulfonate) 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           SHELXL-97
_cell_angle_alpha                90.73(1)
_cell_angle_beta                 90.55(1)
_cell_angle_gamma                118.79(1)
_cell_formula_units_Z            1
_cell_length_a                   7.048(1)
_cell_length_b                   7.149(1)
_cell_length_c                   13.733(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     606.27(16)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'scintillation LiI'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3273
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0.983<decay<1.027
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0330P)^2^+0.2308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                1939
_reflns_number_total             2633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1482.cff
_cod_data_source_block           jak6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101741
_exptl_absorpt_correction_t_ave  0.516
_exptl_absorpt_rmerge_before     0.0093
_exptl_absorpt_rmerge_after      0.0093
_exptl_absorpt_theta_corr_max    0.9995
_exptl_absorpt_theta_corr_min    0.9763