Disodium zinc bis(sulfate) tetrahydrate (zinc astrakanite) revisited
Díaz de Vivar, M. Enriqueta; Baggio, Sergio; Ibáñez, Andrés; Baggio, Ricardo; Acta Crystallographica Section E 64 (2008) i30–i31; doi:10.1107/S1600536808009719

data_2218398
_publ_section_title
;
 Disodium zinc bis(sulfate) tetrahydrate (zinc astrakanite) revisited
;
_journal_coeditor_code           FI2061
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i30
_journal_page_last               i31
_journal_paper_doi               10.1107/S1600536808009719
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na2 Zn (S O4)2 (H2 O)4]'
_chemical_formula_moiety         'H8 O12 S2 Zn , 2Na'
_chemical_formula_sum            'H8 Na2 O12 S2 Zn'
_chemical_formula_weight         375.53
_chemical_name_common            'Zn Astrakanite'
_chemical_name_systematic
;
poly[tetra-\m-aqua-di-\m--sulfato-zinc(II)disodium(I)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5075(2)
_cell_length_b                   8.2127(3)
_cell_length_c                   11.0559(4)
_cell_measurement_reflns_used    3942
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      3.80
_cell_volume                     492.54(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3533
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.530
_refine_ls_extinction_coef       0.080(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1080
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                1062
_reflns_number_total             1080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218398
_cod_database_fobs_code          2218398