Redetermination of the Tutton's salt Cs~2~[Cu(H~2~O)~6~](SO~4~)~2~
Paolo Ballirano; Girolamo Belardi; Ferdinando Bosi; Acta Crystallographica Section E 63 (2007) i164–i165; doi:10.1107/S1600536807029790

data_2214425
_publ_section_title
;
 Redetermination of the Tutton's salt Cs~2~[Cu(H~2~O)~6~](SO~4~)~2~
;
_journal_coeditor_code           WM2127
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i164
_journal_page_last               i165
_journal_paper_doi               10.1107/S1600536807029790
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs2 [Cu (H2 O)6] (S O4)2'
_chemical_formula_structural     'Cs2 [Cu (H2 O)6] (S O4)2'
_chemical_formula_sum            'Cs2 Cu H12 O14 S2'
_chemical_formula_weight         629.61
_chemical_name_common            'Caesium hexaaquacopper sulfate'
_chemical_name_systematic
;
Dicaesium hexaaquacopper(II) bis[sulfate(VI)]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.199(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4383(6)
_cell_length_b                   12.7605(12)
_cell_length_c                   6.3130(6)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      4.0
_cell_volume                     730.14(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ATOMS (Dowty, 2003)'
_computing_publication_material
;
PARST (Nardelli, 1982) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3436
_diffrn_reflns_reduction_process 'LP correction applied'
_diffrn_reflns_theta_full        35.03
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.757
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             613.8
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.530
_refine_diff_density_min         -2.571
_refine_ls_extinction_coef       0.080(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0847
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2728
_reflns_number_total             3208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2214425
_cod_database_fobs_code          2214425