On the (non-)existence of Tutton salts with formula types [<i>M</i>(H~2~O)~6~](ClO~4~)~2~(H~2~O)~2~ and Na~2~<i>M</i>(SO~4~)~2~(H~2~O)~6~ (<i>M</i> is a first-row transition metal)
Weil, Matthias; Acta Crystallographica Section C 69 (2013) 990–994; doi:10.1107/S0108270113020027

data_2019135
_publ_section_title
;
 On the (non-)existence of Tutton salts with formula types
 [<i>M</i>(H~2~O)~6~](ClO~4~)~2~(H~2~O)~2~ and
 Na~2~<i>M</i>(SO~4~)~2~(H~2~O)~6~ (<i>M</i> is a first-row transition
 metal)
;
_journal_coeditor_code           FN3144
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               994
_journal_paper_doi               10.1107/S0108270113020027
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(N H4)2 Cu (S O4)2 (H2 O)6'
_chemical_formula_moiety         '2(H4 N +), Cu H12 O6 2+, 2(O4 S 2-)'
_chemical_formula_sum            'Cu H20 N2 O14 S2'
_chemical_formula_weight         399.84
_chemical_name_common            'Tutton salt ammonium copper'
_chemical_name_systematic
;
Diammonium hexaaquacopper(II) disulfate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2908(3)
_cell_length_b                   12.4043(6)
_cell_length_c                   9.2181(5)
_cell_measurement_reflns_used    3539
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.83
_cell_volume                     690.94(6)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'ATOMS for Windows (Dowty, 2006) and <i>PLATON</i> (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'coordinates taken from the previous model'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1244
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.5553
_exptl_absorpt_correction_T_min  0.2900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1244
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0409P)^2^+0.3339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1214
_reflns_number_total             1244
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fn3144.cif
_cod_data_source_block           CI6335_redetermined
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019135
_cod_database_fobs_code          2019135