5-Aminonaphthalene-1-sulfonic acid and its manganese, nickel and cobalt salts
Genther, Dane J.; Squattrito, Philip J.; Kirschbaum, Kristin; Yearley, Eric J.; Pinkerton, A. Alan; Acta Crystallographica Section C 63 (2007) m604–m609; doi:10.1107/S0108270107052286

data_2016357
_publ_section_title
;
 5-Aminonaphthalene-1-sulfonic acid and its manganese, nickel and
 cobalt salts
;
_journal_coeditor_code           SK3173
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m604
_journal_page_last               m609
_journal_paper_doi               10.1107/S0108270107052286
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (H2 O)6] (C10 H8 N O3 S)2 , 2H2 O'
_chemical_formula_moiety         'Co H12 O6 2+ , 2C10 H8 N O3 S - , 2H2 O'
_chemical_formula_sum            'C20 H32 Co N2 O14 S2'
_chemical_formula_weight         647.53
_chemical_name_common
;
hexaaquacobalt(II) 5-aminonaphthalene-1-sulfonate dihydrate
;
_chemical_name_systematic
;
hexaaquacobalt(II) bis(5-aminonaphthalene-1-sulfonate) 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           SHELXL97
_cell_angle_alpha                89.394(8)
_cell_angle_beta                 83.909(8)
_cell_angle_gamma                88.271(8)
_cell_formula_units_Z            2
_cell_length_a                   7.013(2)
_cell_length_b                   8.710(3)
_cell_length_c                   22.385(7)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      3.1
_cell_volume                     1359.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material
'SHELXTL (Sheldrick, 2000) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.775
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8586
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1514P)^2^+50.7497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                4971
_reflns_number_total             5584
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3173.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1359.1(7)
_cod_database_code               2016357
_cod_database_fobs_code          2016357