Crystal structure of Tutton's salts Tl2[MII(H2O)6](SeO4)2, MII = Mg, Mn, Co, Ni, Cu, Zn
Harald Euler; Bruno Barbier; Alke Meents; Armin Kirfel; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 360–; doi:10.1524/ncrs.2009.0158

data_8103026
_publ_section_title
;
 Crystal structure of Tutton's salts Tl2[MII(H2O)6](SeO4)2, MII = Mg,
 Mn, Co, Ni, Cu, Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              360
_journal_paper_doi               10.1524/ncrs.2009.0158
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         '(Tl 1+), Mg 2+, (SeO4 2-)2, 6(H2O)'
_chemical_formula_sum            'H12 Mg O14 Se2 Tl2'
_chemical_formula_weight         827.07
_chemical_name_systematic
; 
 Thallium 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   geom
_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                 105.719(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.434(2)
_cell_length_b                   12.634(2)
_cell_length_c                   6.2924(14)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.345
_cell_measurement_theta_min      10.82
_cell_volume                     721.9(3)
_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 [12]'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4908
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0.18
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    27.441
_exptl_absorpt_correction_T_max  0.0258
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ellipsoid
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.31
_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         0.580
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00077(10)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                1003
_reflns_number_total             1261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710008.cff
_cod_data_source_block           tlmg10
_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_sg_symbol_H-M      'P 21/a'
_cod_database_code               8103026