Hexaaquacobalt(II) 3-ammonionaphthalene-1,5-disulfonate tetrahydrate
Genther, Dane J.; Squattrito, Philip J.; Kirschbaum, Kristin; Pinkerton, A. Alan; Acta Crystallographica Section E 63 (2007) m2260–m2261; doi:10.1107/S160053680703694X

data_2215114
_publ_section_title
;
 Hexaaquacobalt(II) 3-ammonionaphthalene-1,5-disulfonate tetrahydrate
;
_journal_coeditor_code           HB2483
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2260
_journal_page_last               m2261
_journal_paper_doi               10.1107/S160053680703694X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (H2 O1)6] (C10 H8 N O6 S2)2 , 4H2 O'
_chemical_formula_moiety         'H12 O6 Co 2+ , 2C10 H8 N O6 S2 1 , 4H2 O'
_chemical_formula_sum            'C20 H36 Co N2 O22 S4'
_chemical_formula_weight         843.68
_chemical_name_systematic
;
hexaaquacobalt(II) 3-ammonionahthalene-1,5-disulfonate tetrahydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                114.6460(10)
_cell_angle_beta                 101.4770(10)
_cell_angle_gamma                90.9190(10)
_cell_formula_units_Z            1
_cell_length_a                   5.45490(10)
_cell_length_b                   12.7528(3)
_cell_length_c                   12.9382(3)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      34.4
_cell_measurement_theta_min      3.0
_cell_volume                     796.73(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       \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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11827
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         35.62
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             437
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0405P)^2^+0.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                6288
_reflns_number_total             6574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2483.cif
_cod_data_source_block           I
_cod_database_code               2215114
_cod_database_fobs_code          2215114