Crystal structure of Tutton's salts K2[MII(H2O)6](SeO4)2, MII = Co, Ni, Zn and refinement of the crystal structure of potassium hexaaquamagnesium(II) selenate, K2[Mg(H2O)6](SeO4)2
Harald Euler; Bruno Barbier; Alke Meents; Armin Kirfel; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 351–; doi:10.1524/ncrs.2009.0156

data_8103018
_publ_section_title
;
 Crystal structure of Tutton's salts K2[MII(H2O)6](SeO4)2, MII = Co,
 Ni, Zn and refinement of the crystal structure of potassium
 hexaaquamagnesium(II) selenate, K2[Mg(H2O)6](SeO4)2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              351
_journal_paper_doi               10.1524/ncrs.2009.0156
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         '(K 1+)2, Mg 2+, (Se O4 2-)2, 6(H2O)'
_chemical_formula_sum            'H12 K2 Mg O14 Se2'
_chemical_formula_weight         496.53
_chemical_name_systematic
; 
 Potassium Hexa-Aquamagnesium(II) Selenate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 -output file'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.286(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2640(11)
_cell_length_b                   12.4207(14)
_cell_length_c                   6.2514(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.650
_cell_measurement_theta_min      10.665
_cell_volume                     697.08(15)
_computing_cell_refinement       'MSC TEXSAN v5.0'
_computing_data_collection       'MSC TEXSAN v5.0'
_computing_data_reduction        'REDUCE (Eichhorn, 1987)'
_computing_molecular_graphics    'DIAMOND v3.1 [8]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'RIGAKU AFC-6R'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4754
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        1.91
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  0.2960
_exptl_absorpt_correction_T_min  0.3169
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ellipsoid
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.28
_exptl_special_details
;
To reduce errors introduced by insufficient corrections 
of absorption effects, it was attempted to grind a crystal 
sphere in order to apply a spherical absorption correction 
in the course of data processing. 
The grinding produced an ellipsoid, whose deviation from 
spherical is characterized by the given max, mid and min 
crystal dimensions.
;
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.142(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   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.3830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0345
_reflns_number_gt                1101
_reflns_number_total             1223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409998.cff
_cod_data_source_block           kmg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        697.08(14)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               8103018